2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid

C22H28O3 — CID 158722556

IUPAC2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)(c1cccc2ccccc12)C1(O)CCCCC1
InChIInChI=1S/C22H28O3/c1-20(2,3)22(19(23)24,21(25)14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13,25H,4,7-8,14-15H2,1-3H3,(H,23,24)
InChIKeyUJIMTOSVOWUHHK-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.90
Rot. Bonds3

About 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid

2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid (PubChem CID 158722556) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid
PubChem CID158722556
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)(c1cccc2ccccc12)C1(O)CCCCC1
InChIInChI=1S/C22H28O3/c1-20(2,3)22(19(23)24,21(25)14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13,25H,4,7-8,14-15H2,1-3H3,(H,23,24)
InChIKeyUJIMTOSVOWUHHK-UHFFFAOYSA-N
XLogP4.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid?
The IUPAC name of 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid (CID 158722556) is 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid is CC(C)(C)C(C(=O)O)(c1cccc2ccccc12)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid?
The InChIKey is UJIMTOSVOWUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-20(2,3)22(19(23)24,21(25)14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13,25H,4,7-8,14-15H2,1-3H3,(H,23,24).
What are the key properties of 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid?
2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid has a molecular weight of 340.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-3,3-dimethyl-2-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 158722556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).