[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate

C16H28O3 — CID 91697646

IUPAC[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCCCC/C=C/C(C)OC(=O)C1CCC(OC)CC1
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-13(2)19-16(17)14-9-11-15(18-3)12-10-14/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyHFKFWRJBXAKLLU-BQYQJAHWSA-N
MW268.40 g/mol
LogP3.87
Rot. Bonds7

About [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate

[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 91697646) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate
PubChem CID91697646
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate
SMILESCCCC/C=C/C(C)OC(=O)C1CCC(OC)CC1
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-13(2)19-16(17)14-9-11-15(18-3)12-10-14/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyHFKFWRJBXAKLLU-BQYQJAHWSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
CID 162899911
[(2E)-3,7-dimethylocta-2,6-dienyl] cyclohexanecarboxylate
CID 70570122
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 141639092
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,5-pentafluoropentoxy)cyclohexane-1-carboxylate
CID 141639097
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)cyclohexane-1-carboxylate
CID 141639098
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 153411367
[(3E)-5-fluoro-4,5,6-trimethylhepta-1,3,6-trien-2-yl] 4-acetyloxycyclohexane-1-carboxylate
CID 173787924
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
Glutaric acid, pent-2-en-1-yl cyclohexylmethyl ester
CID 91707062
Glutaric acid, hex-2-en-1-yl cyclohexylmethyl ester
CID 91707063
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
5-Isopropenyl-2-methylcyclohex-2-en-1-yl octanoate
CID 75587712

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate (CID 91697646) is [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate is CCCC/C=C/C(C)OC(=O)C1CCC(OC)CC1.
What is the InChIKey of [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is HFKFWRJBXAKLLU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-13(2)19-16(17)14-9-11-15(18-3)12-10-14/h7-8,13-15H,4-6,9-12H2,1-3H3/b8-7+.
What are the key properties of [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate?
[(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91697646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).