4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid

C17H22O4 — CID 174626117

IUPAC4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(C2CC2CCC(C)C)c1C(=O)O
InChIInChI=1S/C17H22O4/c1-9(2)4-6-11-8-13(11)15-12(16(18)19)7-5-10(3)14(15)17(20)21/h5,7,9,11,13H,4,6,8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLCXREFOEGVRWPH-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.93
Rot. Bonds6

About 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid

4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid (PubChem CID 174626117) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid
PubChem CID174626117
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(C2CC2CCC(C)C)c1C(=O)O
InChIInChI=1S/C17H22O4/c1-9(2)4-6-11-8-13(11)15-12(16(18)19)7-5-10(3)14(15)17(20)21/h5,7,9,11,13H,4,6,8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLCXREFOEGVRWPH-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid (CID 174626117) is 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)c(C2CC2CCC(C)C)c1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid?
The InChIKey is LCXREFOEGVRWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)4-6-11-8-13(11)15-12(16(18)19)7-5-10(3)14(15)17(20)21/h5,7,9,11,13H,4,6,8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid?
4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-methylbutyl)cyclopropyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174626117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).