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

C16H25NO4 — CID 161391209

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN1CCCC1
InChIInChI=1S/C9H10O4.C7H15N/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);2-7H2,1H3
InChIKeyVSZYBSFXXGAIID-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.54
Rot. Bonds4

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

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine (PubChem CID 161391209) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine
PubChem CID161391209
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN1CCCC1
InChIInChI=1S/C9H10O4.C7H15N/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);2-7H2,1H3
InChIKeyVSZYBSFXXGAIID-UHFFFAOYSA-N
XLogP2.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine (CID 161391209) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN1CCCC1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine?
The InChIKey is VSZYBSFXXGAIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C7H15N/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);2-7H2,1H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-propylpyrrolidine has a molecular weight of 295.38 g/mol, XLogP of 2.54, 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-propylpyrrolidine is sourced from PubChem (CID 161391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).