dodec-11-enyl butanoate

C16H30O2 — CID 139914780

IUPACdodec-11-enyl butanoate
SMILESC=CCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3H,1,4-15H2,2H3
InChIKeyYXGRPZCQUFOYNS-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds13

About dodec-11-enyl butanoate

dodec-11-enyl butanoate (PubChem CID 139914780) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is dodec-11-enyl butanoate.

Molecular Properties

Compound Namedodec-11-enyl butanoate
PubChem CID139914780
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namedodec-11-enyl butanoate
SMILESC=CCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3H,1,4-15H2,2H3
InChIKeyYXGRPZCQUFOYNS-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl Oleate
CID 5363269
11-Tetradecenyl acetate, (11E)-
CID 5367650
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Ethyl linolenate
CID 5367460
(Z)-9-Tetradecenyl acetate
CID 5364714
Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Ethyl 9-decenoate
CID 522255
Methyl 10-undecenoate
CID 8138

Frequently Asked Questions

What is the IUPAC name of dodec-11-enyl butanoate?
The IUPAC name of dodec-11-enyl butanoate (CID 139914780) is dodec-11-enyl butanoate.
What is the SMILES notation for dodec-11-enyl butanoate?
The canonical SMILES for dodec-11-enyl butanoate is C=CCCCCCCCCCCOC(=O)CCC.
What is the InChIKey of dodec-11-enyl butanoate?
The InChIKey is YXGRPZCQUFOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3H,1,4-15H2,2H3.
What are the key properties of dodec-11-enyl butanoate?
dodec-11-enyl butanoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-11-enyl butanoate is sourced from PubChem (CID 139914780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).