[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate

C19H34O3 — CID 91697656

IUPAC[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCC/C=C/COC(=O)C1CCC(OC)CC1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h10-11,17-18H,3-9,12-16H2,1-2H3/b11-10+
InChIKeyJTKJPTIFEYXAAC-ZHACJKMWSA-N
MW310.48 g/mol
LogP5.04
Rot. Bonds11

About [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate

[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 91697656) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate
PubChem CID91697656
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCC/C=C/COC(=O)C1CCC(OC)CC1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h10-11,17-18H,3-9,12-16H2,1-2H3/b11-10+
InChIKeyJTKJPTIFEYXAAC-ZHACJKMWSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate (CID 91697656) is [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate is CCCCCCCC/C=C/COC(=O)C1CCC(OC)CC1.
What is the InChIKey of [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is JTKJPTIFEYXAAC-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-16-22-19(20)17-12-14-18(21-2)15-13-17/h10-11,17-18H,3-9,12-16H2,1-2H3/b11-10+.
What are the key properties of [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate?
[(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91697656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).