6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

C30H44O6 — CID 162214755

IUPAC6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C=CC1=C(C)C(=O)C(O)CC1(C)C.CC(C=CC1=C(C)C(=O)C(O)CC1(C)C)=CCO
InChIInChI=1S/2C15H22O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4;1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h5-7,13,16-17H,8-9H2,1-4H3;6-8,12,16,18H,1,9H2,2-5H3
InChIKeyZTHSRHQJRHOLEM-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.31
Rot. Bonds6

About 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 162214755) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID162214755
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)C=CC1=C(C)C(=O)C(O)CC1(C)C.CC(C=CC1=C(C)C(=O)C(O)CC1(C)C)=CCO
InChIInChI=1S/2C15H22O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4;1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h5-7,13,16-17H,8-9H2,1-4H3;6-8,12,16,18H,1,9H2,2-5H3
InChIKeyZTHSRHQJRHOLEM-UHFFFAOYSA-N
XLogP4.31
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57123282
4-ethyl-6-hydroxy-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
CID 143197086
6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 157161470
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 138546600
6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 71188518
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one
CID 134547398
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,16,20-tetramethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11028686
6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57141646
23-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-4,8,12,17,21-pentamethyltricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
CID 162952110
6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6444106

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 162214755) is 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(O)C=CC1=C(C)C(=O)C(O)CC1(C)C.CC(C=CC1=C(C)C(=O)C(O)CC1(C)C)=CCO.
What is the InChIKey of 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is ZTHSRHQJRHOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22O3/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4;1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h5-7,13,16-17H,8-9H2,1-4H3;6-8,12,16,18H,1,9H2,2-5H3.
What are the key properties of 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 500.68 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162214755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).