heptadec-12-en-2-yl acetate

C19H36O2 — CID 73299845

IUPACheptadec-12-en-2-yl acetate
SMILESCCCCC=CCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h7-8,18H,4-6,9-17H2,1-3H3
InChIKeyKJLQAGXPUMGKSW-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds14

About heptadec-12-en-2-yl acetate

heptadec-12-en-2-yl acetate (PubChem CID 73299845) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is heptadec-12-en-2-yl acetate.

Molecular Properties

Compound Nameheptadec-12-en-2-yl acetate
PubChem CID73299845
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nameheptadec-12-en-2-yl acetate
SMILESCCCCC=CCCCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h7-8,18H,4-6,9-17H2,1-3H3
InChIKeyKJLQAGXPUMGKSW-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
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 heptadec-12-en-2-yl acetate?
The IUPAC name of heptadec-12-en-2-yl acetate (CID 73299845) is heptadec-12-en-2-yl acetate.
What is the SMILES notation for heptadec-12-en-2-yl acetate?
The canonical SMILES for heptadec-12-en-2-yl acetate is CCCCC=CCCCCCCCCCC(C)OC(C)=O.
What is the InChIKey of heptadec-12-en-2-yl acetate?
The InChIKey is KJLQAGXPUMGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h7-8,18H,4-6,9-17H2,1-3H3.
What are the key properties of heptadec-12-en-2-yl acetate?
heptadec-12-en-2-yl acetate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-12-en-2-yl acetate is sourced from PubChem (CID 73299845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).