3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

C17H23NO3 — CID 77013119

IUPAC3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CCC(C)NC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)4-5-13(3)18-17(21)15-9-6-14(7-10-15)8-11-16(19)20/h6-13H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyTZZTZALKGZDFON-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.34
Rot. Bonds7

About 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 77013119) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID77013119
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CCC(C)NC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)4-5-13(3)18-17(21)15-9-6-14(7-10-15)8-11-16(19)20/h6-13H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyTZZTZALKGZDFON-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.34
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-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 82949775
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
N-(5-methylhexan-2-yl)pyridine-4-carboxamide
CID 42890124
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
4-(4-fluorophenoxy)-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 25440540
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 77013119) is 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is CC(C)CCC(C)NC(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is TZZTZALKGZDFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)4-5-13(3)18-17(21)15-9-6-14(7-10-15)8-11-16(19)20/h6-13H,4-5H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).