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104802-53-1 molecular structure
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ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate

ChemBase ID: 288998
Molecular Formular: C10H16O3
Molecular Mass: 184.23224
Monoisotopic Mass: 184.10994437
SMILES and InChIs

SMILES:
O=C([C@H]1CC[C@H](C=O)CC1)OCC
Canonical SMILES:
CCOC(=O)[C@@H]1CC[C@H](CC1)C=O
InChI:
InChI=1S/C10H16O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h7-9H,2-6H2,1H3/t8-,9-
InChIKey:
PRZDWMBBAYQZOR-KYZUINATSA-N

Cite this record

CBID:288998 http://www.chembase.cn/molecule-288998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate
IUPAC Traditional name
ethyl (1r,4r)-4-formylcyclohexane-1-carboxylate
Synonyms
(1R,4R)-Ethyl 4-formylcyclohexanecarboxylate
CAS Number
104802-53-1
MDL Number
MFCD12965036
PubChem SID
180674529
PubChem CID
13548164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215902 Please log in.
Data Source Data ID
PubChem 13548164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.44257  H Acceptors
H Donor LogD (pH = 5.5) 1.4569868 
LogD (pH = 7.4) 1.4569868  Log P 1.4569868 
Molar Refractivity 48.6781 cm3 Polarizability 19.279125 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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