(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one

C15H24O2 — CID 21242335

IUPAC(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
SMILESC/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h4,6-7,11,16H,5,8-10,12H2,1-3H3/b6-4+,13-7+,14-11+
InChIKeyGCRIFDCDDGYCOD-JQUHHWQGSA-N
MW236.35 g/mol
LogP3.58
Rot. Bonds8

About (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one

(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one (PubChem CID 21242335) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one.

Molecular Properties

Compound Name(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
PubChem CID21242335
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
SMILESC/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h4,6-7,11,16H,5,8-10,12H2,1-3H3/b6-4+,13-7+,14-11+
InChIKeyGCRIFDCDDGYCOD-JQUHHWQGSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one?
The IUPAC name of (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one (CID 21242335) is (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one.
What is the SMILES notation for (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one?
The canonical SMILES for (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one is C/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one?
The InChIKey is GCRIFDCDDGYCOD-JQUHHWQGSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-6-15(17)10-9-13(2)7-5-8-14(3)11-12-16/h4,6-7,11,16H,5,8-10,12H2,1-3H3/b6-4+,13-7+,14-11+.
What are the key properties of (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one?
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one has a molecular weight of 236.35 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one is sourced from PubChem (CID 21242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).