3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C23H30O2 — CID 58729408

IUPAC3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C23H30O2/c1-7-8-9-11-17(2)12-10-13-18(3)14-15-20-19(4)22(25)21(24)16-23(20,5)6/h7-15,21,24H,1,16H2,2-6H3/b9-8+,12-10+,15-14+,17-11+,18-13+
InChIKeyWBRVVSVKHDYFJL-DHELZGRASA-N
MW338.49 g/mol
LogP5.41
Rot. Bonds6

About 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 58729408) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID58729408
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C23H30O2/c1-7-8-9-11-17(2)12-10-13-18(3)14-15-20-19(4)22(25)21(24)16-23(20,5)6/h7-15,21,24H,1,16H2,2-6H3/b9-8+,12-10+,15-14+,17-11+,18-13+
InChIKeyWBRVVSVKHDYFJL-DHELZGRASA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-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 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 58729408) is 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is C=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is WBRVVSVKHDYFJL-DHELZGRASA-N. The full InChI is InChI=1S/C23H30O2/c1-7-8-9-11-17(2)12-10-13-18(3)14-15-20-19(4)22(25)21(24)16-23(20,5)6/h7-15,21,24H,1,16H2,2-6H3/b9-8+,12-10+,15-14+,17-11+,18-13+.
What are the key properties of 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 338.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E)-3,7-dimethyldodeca-1,3,5,7,9,11-hexaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58729408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).