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135761-76-1 molecular structure
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2-{1,4-dioxaspiro[4.5]decan-8-yl}ethan-1-ol

ChemBase ID: 180489
Molecular Formular: C10H18O3
Molecular Mass: 186.24812
Monoisotopic Mass: 186.12559444
SMILES and InChIs

SMILES:
C(CC1CCC2(OCCO2)CC1)O
Canonical SMILES:
OCCC1CCC2(CC1)OCCO2
InChI:
InChI=1S/C10H18O3/c11-6-3-9-1-4-10(5-2-9)12-7-8-13-10/h9,11H,1-8H2
InChIKey:
TXUGEISFHODXQL-UHFFFAOYSA-N

Cite this record

CBID:180489 http://www.chembase.cn/molecule-180489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1,4-dioxaspiro[4.5]decan-8-yl}ethan-1-ol
IUPAC Traditional name
2-{1,4-dioxaspiro[4.5]decan-8-yl}ethanol
Synonyms
2-(1,4-Dioxa-spiro[4,5]dec-8-yl)-ethanol
CAS Number
135761-76-1
PubChem SID
164236399
PubChem CID
11805458

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 11805458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.086624  H Acceptors
H Donor LogD (pH = 5.5) 1.0432436 
LogD (pH = 7.4) 1.0432436  Log P 1.0432436 
Molar Refractivity 49.5753 cm3 Polarizability 19.715532 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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