(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one

C12H20O2 — CID 162925209

IUPAC(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
SMILESCCC(=O)/C=C/C=C/[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O2/c1-4-11(13)9-7-6-8-10(3)12(14)5-2/h6-10,12,14H,4-5H2,1-3H3/b8-6+,9-7+/t10-,12-/m0/s1
InChIKeyZRSXBEYTFQCFGN-MCCOIUSVSA-N
MW196.29 g/mol
LogP2.48
Rot. Bonds6

About (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one

(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one (PubChem CID 162925209) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
PubChem CID162925209
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
SMILESCCC(=O)/C=C/C=C/[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O2/c1-4-11(13)9-7-6-8-10(3)12(14)5-2/h6-10,12,14H,4-5H2,1-3H3/b8-6+,9-7+/t10-,12-/m0/s1
InChIKeyZRSXBEYTFQCFGN-MCCOIUSVSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.48
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 (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one?
The IUPAC name of (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one (CID 162925209) is (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one.
What is the SMILES notation for (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one?
The canonical SMILES for (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one is CCC(=O)/C=C/C=C/[C@H](C)[C@@H](O)CC.
What is the InChIKey of (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one?
The InChIKey is ZRSXBEYTFQCFGN-MCCOIUSVSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-11(13)9-7-6-8-10(3)12(14)5-2/h6-10,12,14H,4-5H2,1-3H3/b8-6+,9-7+/t10-,12-/m0/s1.
What are the key properties of (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one?
(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one is sourced from PubChem (CID 162925209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).