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

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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).