pentadec-13-en-11-ynyl acetate

C17H28O2 — CID 154077168

IUPACpentadec-13-en-11-ynyl acetate
SMILESCC=CC#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-4H,7-16H2,1-2H3
InChIKeyRTGFJAIXQWIBCL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.64
Rot. Bonds10

About pentadec-13-en-11-ynyl acetate

pentadec-13-en-11-ynyl acetate (PubChem CID 154077168) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is pentadec-13-en-11-ynyl acetate.

Molecular Properties

Compound Namepentadec-13-en-11-ynyl acetate
PubChem CID154077168
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namepentadec-13-en-11-ynyl acetate
SMILESCC=CC#CCCCCCCCCCCOC(C)=O
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-4H,7-16H2,1-2H3
InChIKeyRTGFJAIXQWIBCL-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.64
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

dodec-10-en-8-ynyl acetate
CID 154077171
hexadec-13-en-11-ynyl acetate
CID 73165417
dodec-10-ynyl acetate
CID 13135130
12-chlorododec-7-ynyl acetate
CID 134994836
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
11-acetyloxyundecyl acetate
CID 87784419
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
6-bromohex-5-ynyl acetate
CID 122444805
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
20-acetyloxyicos-11-enyl acetate
CID 537116

Frequently Asked Questions

What is the IUPAC name of pentadec-13-en-11-ynyl acetate?
The IUPAC name of pentadec-13-en-11-ynyl acetate (CID 154077168) is pentadec-13-en-11-ynyl acetate.
What is the SMILES notation for pentadec-13-en-11-ynyl acetate?
The canonical SMILES for pentadec-13-en-11-ynyl acetate is CC=CC#CCCCCCCCCCCOC(C)=O.
What is the InChIKey of pentadec-13-en-11-ynyl acetate?
The InChIKey is RTGFJAIXQWIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-4H,7-16H2,1-2H3.
What are the key properties of pentadec-13-en-11-ynyl acetate?
pentadec-13-en-11-ynyl acetate has a molecular weight of 264.41 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadec-13-en-11-ynyl acetate is sourced from PubChem (CID 154077168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).