1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C19H31NO4 — CID 159239823

IUPAC1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCN1CCCC1
InChIInChI=1S/C10H21N.C9H10O4/c1-2-3-4-5-8-11-9-6-7-10-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-10H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyKTYASYGUVZWQNN-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.71
Rot. Bonds7

About 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 159239823) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID159239823
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCN1CCCC1
InChIInChI=1S/C10H21N.C9H10O4/c1-2-3-4-5-8-11-9-6-7-10-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-10H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyKTYASYGUVZWQNN-UHFFFAOYSA-N
XLogP3.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 159239823) is 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCN1CCCC1.
What is the InChIKey of 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KTYASYGUVZWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H10O4/c1-2-3-4-5-8-11-9-6-7-10-11;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-10H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159239823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).