hexadec-13-en-11-ynyl acetate

C18H30O2 — CID 73165417

IUPAChexadec-13-en-11-ynyl acetate
SMILESCCC=CC#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3
InChIKeyJMXCLEFVXYXEQH-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds11

About hexadec-13-en-11-ynyl acetate

hexadec-13-en-11-ynyl acetate (PubChem CID 73165417) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is hexadec-13-en-11-ynyl acetate.

Molecular Properties

Compound Namehexadec-13-en-11-ynyl acetate
PubChem CID73165417
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namehexadec-13-en-11-ynyl acetate
SMILESCCC=CC#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3
InChIKeyJMXCLEFVXYXEQH-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171
dodec-10-ynyl acetate
CID 13135130
[(Z)-tridec-10-enyl] acetate
CID 13086957
(E)-undec-3-en-5-yne
CID 5367449
12-chlorododec-7-ynyl acetate
CID 134994836
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
6-bromohex-5-ynyl acetate
CID 122444805
11-acetyloxyundecyl acetate
CID 87784419
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
4-but-1-enoxybutyl acetate
CID 86593756
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265

Frequently Asked Questions

What is the IUPAC name of hexadec-13-en-11-ynyl acetate?
The IUPAC name of hexadec-13-en-11-ynyl acetate (CID 73165417) is hexadec-13-en-11-ynyl acetate.
What is the SMILES notation for hexadec-13-en-11-ynyl acetate?
The canonical SMILES for hexadec-13-en-11-ynyl acetate is CCC=CC#CCCCCCCCCCCOC(C)=O.
What is the InChIKey of hexadec-13-en-11-ynyl acetate?
The InChIKey is JMXCLEFVXYXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3.
What are the key properties of hexadec-13-en-11-ynyl acetate?
hexadec-13-en-11-ynyl acetate has a molecular weight of 278.44 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-13-en-11-ynyl acetate is sourced from PubChem (CID 73165417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).