tetradeca-1,2-dienyl acetate

C16H28O2 — CID 145409573

IUPACtetradeca-1,2-dienyl acetate
SMILESCCCCCCCCCCCC=C=COC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h13,15H,3-12H2,1-2H3
InChIKeySWQFTHCBOVOIMA-UHFFFAOYSA-N
MW252.40 g/mol
LogP5.14
Rot. Bonds11

About tetradeca-1,2-dienyl acetate

tetradeca-1,2-dienyl acetate (PubChem CID 145409573) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is tetradeca-1,2-dienyl acetate.

Molecular Properties

Compound Nametetradeca-1,2-dienyl acetate
PubChem CID145409573
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nametetradeca-1,2-dienyl acetate
SMILESCCCCCCCCCCCC=C=COC(C)=O
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h13,15H,3-12H2,1-2H3
InChIKeySWQFTHCBOVOIMA-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.14
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

pentacosa-12,13-diene
CID 174365678
[(E)-hexadec-1-enyl] acetate
CID 5376351
octadeca-5,6-diene
CID 141110817
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
ethyl trideca-3,4-dienoate
CID 24976454
ethaneperoxoic acid;octane
CID 87879495
ethenyl acetate;octadecane
CID 161470611
dodeca-2,3-dienal
CID 11810769
2,2-dimethyltrideca-3,4-diene
CID 134994881

Frequently Asked Questions

What is the IUPAC name of tetradeca-1,2-dienyl acetate?
The IUPAC name of tetradeca-1,2-dienyl acetate (CID 145409573) is tetradeca-1,2-dienyl acetate.
What is the SMILES notation for tetradeca-1,2-dienyl acetate?
The canonical SMILES for tetradeca-1,2-dienyl acetate is CCCCCCCCCCCC=C=COC(C)=O.
What is the InChIKey of tetradeca-1,2-dienyl acetate?
The InChIKey is SWQFTHCBOVOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h13,15H,3-12H2,1-2H3.
What are the key properties of tetradeca-1,2-dienyl acetate?
tetradeca-1,2-dienyl acetate has a molecular weight of 252.40 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradeca-1,2-dienyl acetate is sourced from PubChem (CID 145409573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).