2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H16O4 — CID 150331612

IUPAC2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CC1CC1
InChIInChI=1S/C13H16O4/c1-13(12(16)17)6-2-3-9(11(14)15)10(13)7-8-4-5-8/h2-3,6,8,10H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGPUFTGLCLQEXFP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.07
Rot. Bonds4

About 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150331612) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150331612
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CC1CC1
InChIInChI=1S/C13H16O4/c1-13(12(16)17)6-2-3-9(11(14)15)10(13)7-8-4-5-8/h2-3,6,8,10H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGPUFTGLCLQEXFP-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150331612) is 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GPUFTGLCLQEXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(12(16)17)6-2-3-9(11(14)15)10(13)7-8-4-5-8/h2-3,6,8,10H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150331612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).