1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine

C16H23NO4 — CID 174829179

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine
SMILESC=CCN1CCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C7H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-8-6-3-4-7-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2H,1,3-7H2
InChIKeySTCUCDVSEDZADB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.32
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine (PubChem CID 174829179) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine
PubChem CID174829179
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine
SMILESC=CCN1CCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C7H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-8-6-3-4-7-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2H,1,3-7H2
InChIKeySTCUCDVSEDZADB-UHFFFAOYSA-N
XLogP2.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine (CID 174829179) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine is C=CCN1CCCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine?
The InChIKey is STCUCDVSEDZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C7H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5-8-6-3-4-7-8/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2H,1,3-7H2.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine has a molecular weight of 293.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-prop-2-enylpyrrolidine is sourced from PubChem (CID 174829179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).