3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid

C26H42O3 — CID 23729548

IUPAC3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
SMILESCC(C)=CC[C@H]1C[C@](CC=C(C)C)(CCC(=O)O)C(=O)[C@H](CC=C(C)C)C1(C)C
InChIInChI=1S/C26H42O3/c1-18(2)9-11-21-17-26(15-13-20(5)6,16-14-23(27)28)24(29)22(25(21,7)8)12-10-19(3)4/h9-10,13,21-22H,11-12,14-17H2,1-8H3,(H,27,28)/t21-,22-,26-/m0/s1
InChIKeySGUJYQKATLHXNQ-MCEYFSPLSA-N
MW402.62 g/mol
LogP7.14
Rot. Bonds9

About 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid

3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid (PubChem CID 23729548) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
PubChem CID23729548
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
SMILESCC(C)=CC[C@H]1C[C@](CC=C(C)C)(CCC(=O)O)C(=O)[C@H](CC=C(C)C)C1(C)C
InChIInChI=1S/C26H42O3/c1-18(2)9-11-21-17-26(15-13-20(5)6,16-14-23(27)28)24(29)22(25(21,7)8)12-10-19(3)4/h9-10,13,21-22H,11-12,14-17H2,1-8H3,(H,27,28)/t21-,22-,26-/m0/s1
InChIKeySGUJYQKATLHXNQ-MCEYFSPLSA-N
XLogP7.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634
(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid
CID 15241248
(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548
trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 72734928
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802
(5R,6R,7R)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123775681
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid?
The IUPAC name of 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid (CID 23729548) is 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid is CC(C)=CC[C@H]1C[C@](CC=C(C)C)(CCC(=O)O)C(=O)[C@H](CC=C(C)C)C1(C)C.
What is the InChIKey of 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid?
The InChIKey is SGUJYQKATLHXNQ-MCEYFSPLSA-N. The full InChI is InChI=1S/C26H42O3/c1-18(2)9-11-21-17-26(15-13-20(5)6,16-14-23(27)28)24(29)22(25(21,7)8)12-10-19(3)4/h9-10,13,21-22H,11-12,14-17H2,1-8H3,(H,27,28)/t21-,22-,26-/m0/s1.
What are the key properties of 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid?
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid has a molecular weight of 402.62 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid is sourced from PubChem (CID 23729548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).