(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one

C12H20O2 — CID 101134624

IUPAC(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one
SMILESCC/C(C)=C/C=C\C(=O)C(C)(O)CC
InChIInChI=1S/C12H20O2/c1-5-10(3)8-7-9-11(13)12(4,14)6-2/h7-9,14H,5-6H2,1-4H3/b9-7-,10-8+
InChIKeyCOCRRTNQLSHXBH-FKJILZIQSA-N
MW196.29 g/mol
LogP2.63
Rot. Bonds5

About (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one

(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one (PubChem CID 101134624) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one.

Molecular Properties

Compound Name(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one
PubChem CID101134624
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one
SMILESCC/C(C)=C/C=C\C(=O)C(C)(O)CC
InChIInChI=1S/C12H20O2/c1-5-10(3)8-7-9-11(13)12(4,14)6-2/h7-9,14H,5-6H2,1-4H3/b9-7-,10-8+
InChIKeyCOCRRTNQLSHXBH-FKJILZIQSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one?
The IUPAC name of (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one (CID 101134624) is (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one.
What is the SMILES notation for (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one?
The canonical SMILES for (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one is CC/C(C)=C/C=C\C(=O)C(C)(O)CC.
What is the InChIKey of (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one?
The InChIKey is COCRRTNQLSHXBH-FKJILZIQSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-10(3)8-7-9-11(13)12(4,14)6-2/h7-9,14H,5-6H2,1-4H3/b9-7-,10-8+.
What are the key properties of (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one?
(5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-3-hydroxy-3,8-dimethyldeca-5,7-dien-4-one is sourced from PubChem (CID 101134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).