[(1Z)-hexadeca-1,3-dienyl] acetate

C18H32O2 — CID 154504226

IUPAC[(1Z)-hexadeca-1,3-dienyl] acetate
SMILESCCCCCCCCCCCCC=C/C=C\OC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h14-17H,3-13H2,1-2H3/b15-14?,17-16-
InChIKeyFRZKUYZMXXQHSN-SENDIRFWSA-N
MW280.45 g/mol
LogP5.93
Rot. Bonds13

About [(1Z)-hexadeca-1,3-dienyl] acetate

[(1Z)-hexadeca-1,3-dienyl] acetate (PubChem CID 154504226) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(1Z)-hexadeca-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1Z)-hexadeca-1,3-dienyl] acetate
PubChem CID154504226
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(1Z)-hexadeca-1,3-dienyl] acetate
SMILESCCCCCCCCCCCCC=C/C=C\OC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h14-17H,3-13H2,1-2H3/b15-14?,17-16-
InChIKeyFRZKUYZMXXQHSN-SENDIRFWSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
octa-1,3-dienyl acetate
CID 54107935
[(E)-hexadec-1-enyl] acetate
CID 5376351
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
trideca-1,4,7-trienyl acetate
CID 151112026
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
8-acetyloxyocta-5,7-dienyl acetate
CID 173275738
heptadeca-9,11-dienyl acetate
CID 168861599
[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
CID 87557905
pentadeca-3,5,7-trien-2-one
CID 91106763

Frequently Asked Questions

What is the IUPAC name of [(1Z)-hexadeca-1,3-dienyl] acetate?
The IUPAC name of [(1Z)-hexadeca-1,3-dienyl] acetate (CID 154504226) is [(1Z)-hexadeca-1,3-dienyl] acetate.
What is the SMILES notation for [(1Z)-hexadeca-1,3-dienyl] acetate?
The canonical SMILES for [(1Z)-hexadeca-1,3-dienyl] acetate is CCCCCCCCCCCCC=C/C=C\OC(C)=O.
What is the InChIKey of [(1Z)-hexadeca-1,3-dienyl] acetate?
The InChIKey is FRZKUYZMXXQHSN-SENDIRFWSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h14-17H,3-13H2,1-2H3/b15-14?,17-16-.
What are the key properties of [(1Z)-hexadeca-1,3-dienyl] acetate?
[(1Z)-hexadeca-1,3-dienyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-hexadeca-1,3-dienyl] acetate is sourced from PubChem (CID 154504226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).