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

C20H33NO4 — CID 160921351

IUPAC1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCN1CCCC1
InChIInChI=1S/C11H23N.C9H10O4/c1-2-3-4-5-6-9-12-10-7-8-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeySSBNTODPFKWPHM-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.10
Rot. Bonds8

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

1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 160921351) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID160921351
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCN1CCCC1
InChIInChI=1S/C11H23N.C9H10O4/c1-2-3-4-5-6-9-12-10-7-8-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeySSBNTODPFKWPHM-UHFFFAOYSA-N
XLogP4.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 160921351) is 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCN1CCCC1.
What is the InChIKey of 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SSBNTODPFKWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C9H10O4/c1-2-3-4-5-6-9-12-10-7-8-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 351.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 160921351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).