N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C14H23NO4 — CID 157116438

IUPACN-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCNCC
InChIInChI=1S/C9H10O4.C5H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);6H,3-5H2,1-2H3
InChIKeyAHLQVAXZPKKRSG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.05
Rot. Bonds5

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

N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 157116438) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound NameN-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID157116438
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC NameN-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCNCC
InChIInChI=1S/C9H10O4.C5H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);6H,3-5H2,1-2H3
InChIKeyAHLQVAXZPKKRSG-UHFFFAOYSA-N
XLogP2.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
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 N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 157116438) is N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCNCC.
What is the InChIKey of N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is AHLQVAXZPKKRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C5H13N/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-6-4-2/h2-4H,5H2,1H3,(H,10,11)(H,12,13);6H,3-5H2,1-2H3.
What are the key properties of N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 157116438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).