4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid

C16H21NO4 — CID 145450866

IUPAC4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
SMILESCCCC(C)(C)N(C=O)C(=O)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-5-8-16(3,4)17(10-18)14(19)13-7-6-12(15(20)21)9-11(13)2/h6-7,9-10H,5,8H2,1-4H3,(H,20,21)
InChIKeyMNVJTEIMYDOCBW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.87
Rot. Bonds6

About 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid

4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid (PubChem CID 145450866) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
PubChem CID145450866
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
SMILESCCCC(C)(C)N(C=O)C(=O)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-5-8-16(3,4)17(10-18)14(19)13-7-6-12(15(20)21)9-11(13)2/h6-7,9-10H,5,8H2,1-4H3,(H,20,21)
InChIKeyMNVJTEIMYDOCBW-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
CID 145450865
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 145106644
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[2-(dimethylamino)ethyl-phenylcarbamoyl]-3-methylbenzoic acid
CID 154868381
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-ethyl-N-formyl-2-methyl-N-propylbenzamide
CID 143638016
N,N,2-trimethyl-4-[(E)-pent-2-en-3-yl]benzamide
CID 177353705
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?
The IUPAC name of 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid (CID 145450866) is 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid is CCCC(C)(C)N(C=O)C(=O)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?
The InChIKey is MNVJTEIMYDOCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-8-16(3,4)17(10-18)14(19)13-7-6-12(15(20)21)9-11(13)2/h6-7,9-10H,5,8H2,1-4H3,(H,20,21).
What are the key properties of 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?
4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 145450866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).