[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate

C18H32O4 — CID 88708633

IUPAC[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCCCCC2CCCCC2)CO1
InChIInChI=1S/C18H32O4/c1-2-20-17(19)22-18(15-21-18)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h16H,2-15H2,1H3
InChIKeyIBAQAWDDZAPUHG-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.20
Rot. Bonds10

About [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate

[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate (PubChem CID 88708633) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate
PubChem CID88708633
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCCCCC2CCCCC2)CO1
InChIInChI=1S/C18H32O4/c1-2-20-17(19)22-18(15-21-18)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h16H,2-15H2,1H3
InChIKeyIBAQAWDDZAPUHG-UHFFFAOYSA-N
XLogP5.20
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-(5-cyclododecylpentyl)oxiran-2-yl] ethyl carbonate
CID 88708899
[2-(3-cyclopentylpropyl)oxiran-2-yl] ethyl carbonate
CID 88709119
[2-(4-cyclohexyloxybutyl)oxiran-2-yl] ethyl carbonate
CID 88708998
[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate
CID 88752904
ethyl acetate;hexylcyclohexane
CID 23285784
ethyl 2-(6-cyclopropylhexyl)oxirane-2-carboxylate
CID 54536082
ethyl [2-(6-phenylhexyl)oxiran-2-yl] carbonate
CID 88740780
heptylcyclohexane;propan-2-one
CID 143570854
ethyl 2-[4-(2-cyclopentylethoxy)butyl]oxirane-2-carboxylate
CID 54126467
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492

Frequently Asked Questions

What is the IUPAC name of [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate (CID 88708633) is [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCCCCCC2CCCCC2)CO1.
What is the InChIKey of [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate?
The InChIKey is IBAQAWDDZAPUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-20-17(19)22-18(15-21-18)14-10-5-3-4-7-11-16-12-8-6-9-13-16/h16H,2-15H2,1H3.
What are the key properties of [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate?
[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate has a molecular weight of 312.45 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 88708633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).