(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

C17H23NO3 — CID 106331153

IUPAC(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyCENFMAATRSATCF-BQYQJAHWSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds6

About (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 106331153) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID106331153
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+
InChIKeyCENFMAATRSATCF-BQYQJAHWSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
N-(1-hydroxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 64558339
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
4-amino-3,5-difluoro-N-(3-methylpentan-3-yl)benzamide
CID 106331348
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
2-amino-6-tert-butyl-N-(3-methylpentan-3-yl)pyridine-4-carboxamide
CID 106331302

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 106331153) is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is CCC(C)(CC)NC(=O)c1cc(C)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CENFMAATRSATCF-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-17(4,6-2)18-16(21)14-10-12(3)9-13(11-14)7-8-15(19)20/h7-11H,5-6H2,1-4H3,(H,18,21)(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106331153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).