1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid

C22H32O5 — CID 121349025

IUPAC1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCC(C(C)O)C1(C(=O)O)CCCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32O5/c1-3-4-12-18(16(2)23)22(20(26)27)14-9-8-13-21(22,19(24)25)15-17-10-6-5-7-11-17/h5-7,10-11,16,18,23H,3-4,8-9,12-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYCUGWXVVQQBVPB-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.13
Rot. Bonds9

About 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid

1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 121349025) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID121349025
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCC(C(C)O)C1(C(=O)O)CCCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H32O5/c1-3-4-12-18(16(2)23)22(20(26)27)14-9-8-13-21(22,19(24)25)15-17-10-6-5-7-11-17/h5-7,10-11,16,18,23H,3-4,8-9,12-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYCUGWXVVQQBVPB-UHFFFAOYSA-N
XLogP4.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic 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

CID 10874069
CID 10874069
CID 44285146
CID 44285146
CID 2902981
CID 2902981
CID 10266691
CID 10266691
CID 59100334
CID 59100334
CID 90673282
CID 90673282
CID 2897983
CID 2897983
CID 76312768
CID 76312768
CID 127027408
CID 127027408
CID 127027409
CID 127027409
CID 3820034
CID 3820034
CID 946046
CID 946046

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid (CID 121349025) is 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid is CCCCC(C(C)O)C1(C(=O)O)CCCCC1(Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is YCUGWXVVQQBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-3-4-12-18(16(2)23)22(20(26)27)14-9-8-13-21(22,19(24)25)15-17-10-6-5-7-11-17/h5-7,10-11,16,18,23H,3-4,8-9,12-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid?
1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 376.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 121349025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).