3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

C17H23NO3 — CID 77064834

IUPAC3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCCC(CC)NC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H23NO3/c1-4-6-14(5-2)18-17(21)15-11-13(8-7-12(15)3)9-10-16(19)20/h7-11,14H,4-6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZTYNWCKLOAXJLS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds7

About 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064834) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID77064834
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCCC(CC)NC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H23NO3/c1-4-6-14(5-2)18-17(21)15-11-13(8-7-12(15)3)9-10-16(19)20/h7-11,14H,4-6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZTYNWCKLOAXJLS-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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

3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76934580
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
N-hexan-3-yl-3-hydroxy-4-methylbenzamide
CID 62118967

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (CID 77064834) is 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is CCCC(CC)NC(=O)c1cc(C=CC(=O)O)ccc1C.
What is the InChIKey of 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is ZTYNWCKLOAXJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-6-14(5-2)18-17(21)15-11-13(8-7-12(15)3)9-10-16(19)20/h7-11,14H,4-6H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).