propane 1-ethoxyethenyl ethyl propan-2-yl carbonate hydrate

• ChemBase ID: 180142
• Molecular Formular: C13H29O5
• Molecular Mass: 265.36636
• Monoisotopic Mass: 265.20149903
• SMILES: C(=O)(OC(=C)OCC)[O](C(C)C)CC.O.C(C)C
• Canonical SMILES: CCOC(=C)OC(=O)[O](C(C)C)CC.CCC.O
• InChI: InChI=1S/C10H19O4.C3H8.H2O/c1-6-12-9(5)13-10(11)14(7-2)8(3)4;1-3-2;/h8H,5-7H2,1-4H3;3H2,1-2H3;1H2
• InChIKey: TZZLFRRPEIGORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane 1-ethoxyethenyl ethyl propan-2-yl carbonate hydrate
• IUPAC Traditional name: propane 1-ethoxyethenyl ethyl isopropyl carbonate hydrate
• Synonyms: Pyrocarbonicacidamylester

Database IDs

• CAS Number: 68835-89-2
• PubChem SID: 164236052
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 74.8843 cm^3
• Polar Surface Area: 49.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false