3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C21H29NO5 — CID 174748475

IUPAC3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCc1ccc[nH]c1=O
InChIInChI=1S/C12H19NO.C9H10O4/c1-2-3-4-5-6-8-11-9-7-10-13-12(11)14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h7,9-10H,2-6,8H2,1H3,(H,13,14);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUVOCERCUDVCVTN-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.94
Rot. Bonds8

About 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174748475) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174748475
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCc1ccc[nH]c1=O
InChIInChI=1S/C12H19NO.C9H10O4/c1-2-3-4-5-6-8-11-9-7-10-13-12(11)14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h7,9-10H,2-6,8H2,1H3,(H,13,14);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUVOCERCUDVCVTN-UHFFFAOYSA-N
XLogP3.94
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
3-nonyl-1H-pyridin-2-one
CID 91411158
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
(Z)-1-(5-amino-3-ethyl-2-octadecyl-4H-imidazol-5-yl)octadec-9-en-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174377442
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158384534

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174748475) is 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCc1ccc[nH]c1=O.
What is the InChIKey of 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is UVOCERCUDVCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C9H10O4/c1-2-3-4-5-6-8-11-9-7-10-13-12(11)14;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h7,9-10H,2-6,8H2,1H3,(H,13,14);2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174748475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).