2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid

C24H42O4 — CID 21257973

IUPAC2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid
SMILESCC(CC1CCCCC1)CC(CC(=O)O)(CC(C)CC1CCCCC1)C(=O)O
InChIInChI=1S/C24H42O4/c1-18(13-20-9-5-3-6-10-20)15-24(23(27)28,17-22(25)26)16-19(2)14-21-11-7-4-8-12-21/h18-21H,3-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRLUFTNOADQWVNG-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.53
Rot. Bonds11

About 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid

2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid (PubChem CID 21257973) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid
PubChem CID21257973
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid
SMILESCC(CC1CCCCC1)CC(CC(=O)O)(CC(C)CC1CCCCC1)C(=O)O
InChIInChI=1S/C24H42O4/c1-18(13-20-9-5-3-6-10-20)15-24(23(27)28,17-22(25)26)16-19(2)14-21-11-7-4-8-12-21/h18-21H,3-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRLUFTNOADQWVNG-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic 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

(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
CID 122038991
6-cyclohexyl-5-methylhexanoic acid
CID 70072548
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
6-cyclopentyl-5-methylhexanoic acid
CID 70074229
(3S,6S)-3-amino-7-cyclohexyl-6-methylheptanoic acid
CID 68869731
(3S)-3-(aminomethyl)-6-cyclohexyl-5-methylhexanoic acid
CID 56994800
2-[(1-cyclopentylethylamino)methyl]-2-ethylbutanoic acid
CID 122128505
6-cyclohexyl-3-methylhexanoic acid
CID 165358619
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
azane;2-methylbutylcyclohexane
CID 143986613
(3-bromo-2-methylpropyl)cyclohexane
CID 64670797
3-amino-4-cyclohexylbutan-2-one
CID 20668322

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid?
The IUPAC name of 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid (CID 21257973) is 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid?
The canonical SMILES for 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid is CC(CC1CCCCC1)CC(CC(=O)O)(CC(C)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid?
The InChIKey is RLUFTNOADQWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-18(13-20-9-5-3-6-10-20)15-24(23(27)28,17-22(25)26)16-19(2)14-21-11-7-4-8-12-21/h18-21H,3-17H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid?
2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid has a molecular weight of 394.60 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-cyclohexyl-2-methylpropyl)butanedioic acid is sourced from PubChem (CID 21257973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).