2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid

C18H24O4 — CID 174389310

IUPAC2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCCCCCCC1(Cc2c(C(=O)O)cccc2C(=O)O)CC1
InChIInChI=1S/C18H24O4/c1-2-3-4-5-9-18(10-11-18)12-15-13(16(19)20)7-6-8-14(15)17(21)22/h6-8H,2-5,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeySBOKZLWWTOCMMN-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.38
Rot. Bonds9

About 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid

2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174389310) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID174389310
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCCCCCCC1(Cc2c(C(=O)O)cccc2C(=O)O)CC1
InChIInChI=1S/C18H24O4/c1-2-3-4-5-9-18(10-11-18)12-15-13(16(19)20)7-6-8-14(15)17(21)22/h6-8H,2-5,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeySBOKZLWWTOCMMN-UHFFFAOYSA-N
XLogP4.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decane;phthalic acid
CID 158763790
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2,3-di(icosyl)terephthalic acid
CID 89482295
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
2-(1-pentylcyclohexyl)benzoic acid
CID 22401965
2-nonyl-3-pentylterephthalic acid
CID 122470238
docosane;2-hydroxybenzoic acid
CID 161423500
2,3-dihexadecylterephthalic acid
CID 70135464
(1-octylcyclohexyl)methylbenzene
CID 90738886
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid (CID 174389310) is 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid is CCCCCCC1(Cc2c(C(=O)O)cccc2C(=O)O)CC1.
What is the InChIKey of 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is SBOKZLWWTOCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-3-4-5-9-18(10-11-18)12-15-13(16(19)20)7-6-8-14(15)17(21)22/h6-8H,2-5,9-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid?
2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174389310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).