3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one

C15H22O2 — CID 10561687

IUPAC3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/CO)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3/b6-5+,11-8+
InChIKeyBVUBYYWRFBEIET-BXROQLSZSA-N
MW234.34 g/mol
LogP3.19
Rot. Bonds3

About 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 10561687) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID10561687
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/CO)C(C)(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3/b6-5+,11-8+
InChIKeyBVUBYYWRFBEIET-BXROQLSZSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

3-[(3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173455687
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
[3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 54524403
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 143285180
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one
CID 54205469
4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione
CID 54152889
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(6R)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 121489474

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 10561687) is 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/CO)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is BVUBYYWRFBEIET-BXROQLSZSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3/b6-5+,11-8+.
What are the key properties of 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10561687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).