4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid

C15H18O4 — CID 174566304

IUPAC4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C15H18O4/c16-14(17)12-7-6-11(13(9-12)15(18)19)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,16,17)(H,18,19)
InChIKeyHBKXIEBVQASXRR-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.21
Rot. Bonds4

About 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid

4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174566304) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174566304
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C15H18O4/c16-14(17)12-7-6-11(13(9-12)15(18)19)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,16,17)(H,18,19)
InChIKeyHBKXIEBVQASXRR-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
CID 174517667
2-cyclopentylterephthalic acid
CID 174865784
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
CID 22909748
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
3-(2-cyclohexylethyl)-2-hydroxybenzoic acid
CID 54291204

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid (CID 174566304) is 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CC2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is HBKXIEBVQASXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-14(17)12-7-6-11(13(9-12)15(18)19)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,16,17)(H,18,19).
What are the key properties of 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid?
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174566304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).