13-methyltetradec-1-enyl acetate

C17H32O2 — CID 90427101

IUPAC13-methyltetradec-1-enyl acetate
SMILESCC(=O)OC=CCCCCCCCCCCC(C)C
InChIInChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-19-17(3)18/h13,15-16H,4-12,14H2,1-3H3
InChIKeyXQVJYWZOIQYZGQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.62
Rot. Bonds12

About 13-methyltetradec-1-enyl acetate

13-methyltetradec-1-enyl acetate (PubChem CID 90427101) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 13-methyltetradec-1-enyl acetate.

Molecular Properties

Compound Name13-methyltetradec-1-enyl acetate
PubChem CID90427101
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name13-methyltetradec-1-enyl acetate
SMILESCC(=O)OC=CCCCCCCCCCCC(C)C
InChIInChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-19-17(3)18/h13,15-16H,4-12,14H2,1-3H3
InChIKeyXQVJYWZOIQYZGQ-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-hexadec-1-enyl] acetate
CID 5376351
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
10-methylundec-3-en-2-one
CID 154192046
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
nona-1,6-dienyl acetate
CID 91219371
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895

Frequently Asked Questions

What is the IUPAC name of 13-methyltetradec-1-enyl acetate?
The IUPAC name of 13-methyltetradec-1-enyl acetate (CID 90427101) is 13-methyltetradec-1-enyl acetate.
What is the SMILES notation for 13-methyltetradec-1-enyl acetate?
The canonical SMILES for 13-methyltetradec-1-enyl acetate is CC(=O)OC=CCCCCCCCCCCC(C)C.
What is the InChIKey of 13-methyltetradec-1-enyl acetate?
The InChIKey is XQVJYWZOIQYZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-19-17(3)18/h13,15-16H,4-12,14H2,1-3H3.
What are the key properties of 13-methyltetradec-1-enyl acetate?
13-methyltetradec-1-enyl acetate has a molecular weight of 268.44 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyltetradec-1-enyl acetate is sourced from PubChem (CID 90427101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).