[(1E,3E)-heptadeca-1,3-dienyl] acetate

C19H34O2 — CID 135332225

IUPAC[(1E,3E)-heptadeca-1,3-dienyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C=C/OC(C)=O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h15-18H,3-14H2,1-2H3/b16-15+,18-17+
InChIKeyJIQZXBZSEOAQFC-GKIXDJALSA-N
MW294.48 g/mol
LogP6.32
Rot. Bonds14

About [(1E,3E)-heptadeca-1,3-dienyl] acetate

[(1E,3E)-heptadeca-1,3-dienyl] acetate (PubChem CID 135332225) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(1E,3E)-heptadeca-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-heptadeca-1,3-dienyl] acetate
PubChem CID135332225
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[(1E,3E)-heptadeca-1,3-dienyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C=C/OC(C)=O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h15-18H,3-14H2,1-2H3/b16-15+,18-17+
InChIKeyJIQZXBZSEOAQFC-GKIXDJALSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.32
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

[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
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 [(1E,3E)-heptadeca-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-heptadeca-1,3-dienyl] acetate (CID 135332225) is [(1E,3E)-heptadeca-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-heptadeca-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-heptadeca-1,3-dienyl] acetate is CCCCCCCCCCCCC/C=C/C=C/OC(C)=O.
What is the InChIKey of [(1E,3E)-heptadeca-1,3-dienyl] acetate?
The InChIKey is JIQZXBZSEOAQFC-GKIXDJALSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h15-18H,3-14H2,1-2H3/b16-15+,18-17+.
What are the key properties of [(1E,3E)-heptadeca-1,3-dienyl] acetate?
[(1E,3E)-heptadeca-1,3-dienyl] acetate has a molecular weight of 294.48 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-heptadeca-1,3-dienyl] acetate is sourced from PubChem (CID 135332225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).