2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid

C14H16O4 — CID 174763989

IUPAC2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
SMILESCC(Cc1c(C(=O)O)cccc1C(=O)O)C1CC1
InChIInChI=1S/C14H16O4/c1-8(9-5-6-9)7-12-10(13(15)16)3-2-4-11(12)14(17)18/h2-4,8-9H,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGFGLEAGHACZKND-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.67
Rot. Bonds5

About 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid

2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid (PubChem CID 174763989) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
PubChem CID174763989
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
SMILESCC(Cc1c(C(=O)O)cccc1C(=O)O)C1CC1
InChIInChI=1S/C14H16O4/c1-8(9-5-6-9)7-12-10(13(15)16)3-2-4-11(12)14(17)18/h2-4,8-9H,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGFGLEAGHACZKND-UHFFFAOYSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-(2-hydroxypropyl)benzoic acid
CID 174903948
2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
CID 21221868
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
N-(2-cyclopropylpropyl)-2-hydroxy-3-methylbenzamide
CID 115591208
naphthalen-1-yl-(4-propan-2-ylcyclohexyl)methanone
CID 65425044
2-(4-propan-2-ylcyclohexyl)oxybenzoic acid
CID 70444480
3-cyclopropyl-2-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]benzoic acid
CID 67429420
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid (CID 174763989) is 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid is CC(Cc1c(C(=O)O)cccc1C(=O)O)C1CC1.
What is the InChIKey of 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid?
The InChIKey is GFGLEAGHACZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(9-5-6-9)7-12-10(13(15)16)3-2-4-11(12)14(17)18/h2-4,8-9H,5-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid?
2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174763989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).