(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C22H30O2 — CID 58021819

IUPAC(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C22H30O2/c1-7-8-10-16(2)11-9-12-17(3)13-14-19-18(4)21(24)20(23)15-22(19,5)6/h7-14,20,23H,15H2,1-6H3/b8-7+,11-9+,14-13+,16-10+,17-12+/t20-/m0/s1
InChIKeyNYBIPLKEXZILGL-SMJRZCQRSA-N
MW326.48 g/mol
LogP5.24
Rot. Bonds5

About (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 58021819) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID58021819
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C22H30O2/c1-7-8-10-16(2)11-9-12-17(3)13-14-19-18(4)21(24)20(23)15-22(19,5)6/h7-14,20,23H,15H2,1-6H3/b8-7+,11-9+,14-13+,16-10+,17-12+/t20-/m0/s1
InChIKeyNYBIPLKEXZILGL-SMJRZCQRSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 58021819) is (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C.
What is the InChIKey of (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is NYBIPLKEXZILGL-SMJRZCQRSA-N. The full InChI is InChI=1S/C22H30O2/c1-7-8-10-16(2)11-9-12-17(3)13-14-19-18(4)21(24)20(23)15-22(19,5)6/h7-14,20,23H,15H2,1-6H3/b8-7+,11-9+,14-13+,16-10+,17-12+/t20-/m0/s1.
What are the key properties of (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
(6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 326.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58021819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).