[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate

C20H38O2 — CID 91693530

IUPAC[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate
SMILESCCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C20H38O2/c1-6-7-8-9-10-11-12-13-14-15-22-19(21)16-18(2)17-20(3,4)5/h13-14,18H,6-12,15-17H2,1-5H3/b14-13+
InChIKeyVTNXLIHCQGNOCF-BUHFOSPRSA-N
MW310.52 g/mol
LogP6.30
Rot. Bonds12

About [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate

[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate (PubChem CID 91693530) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate
PubChem CID91693530
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate
SMILESCCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C20H38O2/c1-6-7-8-9-10-11-12-13-14-15-22-19(21)16-18(2)17-20(3,4)5/h13-14,18H,6-12,15-17H2,1-5H3/b14-13+
InChIKeyVTNXLIHCQGNOCF-BUHFOSPRSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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] 3,5,5-trimethylhexanoate?
The IUPAC name of [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate (CID 91693530) is [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate is CCCCCCCC/C=C/COC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate?
The InChIKey is VTNXLIHCQGNOCF-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H38O2/c1-6-7-8-9-10-11-12-13-14-15-22-19(21)16-18(2)17-20(3,4)5/h13-14,18H,6-12,15-17H2,1-5H3/b14-13+.
What are the key properties of [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate?
[(E)-undec-2-enyl] 3,5,5-trimethylhexanoate has a molecular weight of 310.52 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).