dodeca-1,7,11-trien-3-yl benzoate

C19H24O2 — CID 154146161

IUPACdodeca-1,7,11-trien-3-yl benzoate
SMILESC=CCCC=CCCCC(C=C)OC(=O)c1ccccc1
InChIInChI=1S/C19H24O2/c1-3-5-6-7-8-9-13-16-18(4-2)21-19(20)17-14-11-10-12-15-17/h3-4,7-8,10-12,14-15,18H,1-2,5-6,9,13,16H2
InChIKeyYPJXCIIVIKNEOF-UHFFFAOYSA-N
MW284.40 g/mol
LogP5.09
Rot. Bonds10

About dodeca-1,7,11-trien-3-yl benzoate

dodeca-1,7,11-trien-3-yl benzoate (PubChem CID 154146161) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is dodeca-1,7,11-trien-3-yl benzoate.

Molecular Properties

Compound Namedodeca-1,7,11-trien-3-yl benzoate
PubChem CID154146161
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namedodeca-1,7,11-trien-3-yl benzoate
SMILESC=CCCC=CCCCC(C=C)OC(=O)c1ccccc1
InChIInChI=1S/C19H24O2/c1-3-5-6-7-8-9-13-16-18(4-2)21-19(20)17-14-11-10-12-15-17/h3-4,7-8,10-12,14-15,18H,1-2,5-6,9,13,16H2
InChIKeyYPJXCIIVIKNEOF-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.09
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

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CID 72711907
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(E)-1-fluorodec-2-en-4-yl] benzoate
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(2E)-1-phenylhepta-2,6-dien-1-one
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Frequently Asked Questions

What is the IUPAC name of dodeca-1,7,11-trien-3-yl benzoate?
The IUPAC name of dodeca-1,7,11-trien-3-yl benzoate (CID 154146161) is dodeca-1,7,11-trien-3-yl benzoate.
What is the SMILES notation for dodeca-1,7,11-trien-3-yl benzoate?
The canonical SMILES for dodeca-1,7,11-trien-3-yl benzoate is C=CCCC=CCCCC(C=C)OC(=O)c1ccccc1.
What is the InChIKey of dodeca-1,7,11-trien-3-yl benzoate?
The InChIKey is YPJXCIIVIKNEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-5-6-7-8-9-13-16-18(4-2)21-19(20)17-14-11-10-12-15-17/h3-4,7-8,10-12,14-15,18H,1-2,5-6,9,13,16H2.
What are the key properties of dodeca-1,7,11-trien-3-yl benzoate?
dodeca-1,7,11-trien-3-yl benzoate has a molecular weight of 284.40 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-1,7,11-trien-3-yl benzoate is sourced from PubChem (CID 154146161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).