1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine

C12H19NO4 — CID 158317161

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN
InChIInChI=1S/C9H10O4.C3H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-4H2,1H3
InChIKeyGOJYXRAGXWLIMO-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.40
Rot. Bonds3

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine (PubChem CID 158317161) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
PubChem CID158317161
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN
InChIInChI=1S/C9H10O4.C3H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-4H2,1H3
InChIKeyGOJYXRAGXWLIMO-UHFFFAOYSA-N
XLogP1.40
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
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;propan-1-amine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine (CID 158317161) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCN.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
The InChIKey is GOJYXRAGXWLIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C3H9N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);2-4H2,1H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine has a molecular weight of 241.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 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;propan-1-amine is sourced from PubChem (CID 158317161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).