3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid

C22H40O3 — CID 146572085

IUPAC3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid
SMILESCC(C1CCC(C)(C)CC1)C(C(=O)O)C(C)(O)C1CCC(C)(C)CC1
InChIInChI=1S/C22H40O3/c1-15(16-7-11-20(2,3)12-8-16)18(19(23)24)22(6,25)17-9-13-21(4,5)14-10-17/h15-18,25H,7-14H2,1-6H3,(H,23,24)
InChIKeyNLIWKZGKWCGSSH-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.51
Rot. Bonds5

About 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid

3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid (PubChem CID 146572085) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid
PubChem CID146572085
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid
SMILESCC(C1CCC(C)(C)CC1)C(C(=O)O)C(C)(O)C1CCC(C)(C)CC1
InChIInChI=1S/C22H40O3/c1-15(16-7-11-20(2,3)12-8-16)18(19(23)24)22(6,25)17-9-13-21(4,5)14-10-17/h15-18,25H,7-14H2,1-6H3,(H,23,24)
InChIKeyNLIWKZGKWCGSSH-UHFFFAOYSA-N
XLogP5.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397442
2-(4,4-dimethylcyclohexyl)-2-hydroxyacetic acid
CID 66287773
4-(2,3-dimethylbutan-2-yl)-1,1-dimethylcyclohexane
CID 142139515
2-(4,4-dimethylcyclohexyl)-2-formamidoacetic acid
CID 130596189
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
CID 150013736
2-(4,4-dimethylcycloheptyl)-2-fluoroacetic acid
CID 81358386
3-cyclohexyl-2,3-dimethylbutanoic acid
CID 83699558
1,1-dimethyl-4-propan-2-ylcyclohexane;propan-2-ylcyclohexane
CID 165006340
2-cyclopropyl-3,4-dimethylpentan-2-ol
CID 130647257
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
CID 158287859
4-tert-butyl-1-[(4-tert-butylcyclohexyl)-carboxymethyl]cyclohexane-1-carboxylic acid
CID 57101491

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid?
The IUPAC name of 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid (CID 146572085) is 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid?
The canonical SMILES for 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid is CC(C1CCC(C)(C)CC1)C(C(=O)O)C(C)(O)C1CCC(C)(C)CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid?
The InChIKey is NLIWKZGKWCGSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-15(16-7-11-20(2,3)12-8-16)18(19(23)24)22(6,25)17-9-13-21(4,5)14-10-17/h15-18,25H,7-14H2,1-6H3,(H,23,24).
What are the key properties of 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid?
3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid has a molecular weight of 352.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexyl)-2-[1-(4,4-dimethylcyclohexyl)ethyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 146572085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).