4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid

C18H25NO3 — CID 141008260

IUPAC4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid
SMILESCCCCCC/C=N/C(=O)c1cc(C)c(C(=O)O)c(C)c1C
InChIInChI=1S/C18H25NO3/c1-5-6-7-8-9-10-19-17(20)15-11-12(2)16(18(21)22)14(4)13(15)3/h10-11H,5-9H2,1-4H3,(H,21,22)/b19-10+
InChIKeyREIBVSKKYLQBOO-VXLYETTFSA-N
MW303.40 g/mol
LogP4.49
Rot. Bonds7

About 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid

4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid (PubChem CID 141008260) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid
PubChem CID141008260
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid
SMILESCCCCCC/C=N/C(=O)c1cc(C)c(C(=O)O)c(C)c1C
InChIInChI=1S/C18H25NO3/c1-5-6-7-8-9-10-19-17(20)15-11-12(2)16(18(21)22)14(4)13(15)3/h10-11H,5-9H2,1-4H3,(H,21,22)/b19-10+
InChIKeyREIBVSKKYLQBOO-VXLYETTFSA-N
XLogP4.49
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic 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

N-decylidenebenzamide
CID 90984528
N-tridecylidenedodecanamide
CID 87784437
2-(heptylideneamino)benzoic acid
CID 24833810
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
hexylidenecarbamothioic S-acid
CID 91574516
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
4-dec-3-enoxy-2-methylbenzoic acid
CID 70010331
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-[4-(3-carboxy-2,4,6-trimethylphenyl)butyl]-2,4,6-trimethylbenzoic acid
CID 101483124
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
3-heptadecyl-4-methylphthalic acid
CID 69470656

Frequently Asked Questions

What is the IUPAC name of 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid?
The IUPAC name of 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid (CID 141008260) is 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid.
What is the SMILES notation for 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid?
The canonical SMILES for 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid is CCCCCC/C=N/C(=O)c1cc(C)c(C(=O)O)c(C)c1C.
What is the InChIKey of 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid?
The InChIKey is REIBVSKKYLQBOO-VXLYETTFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-6-7-8-9-10-19-17(20)15-11-12(2)16(18(21)22)14(4)13(15)3/h10-11H,5-9H2,1-4H3,(H,21,22)/b19-10+.
What are the key properties of 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid?
4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid has a molecular weight of 303.40 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptylidenecarbamoyl)-2,3,6-trimethylbenzoic acid is sourced from PubChem (CID 141008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).