(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid

C15H19NO3 — CID 109374942

IUPAC(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-3-4-5-14(17)16-13-8-6-12(11(2)10-13)7-9-15(18)19/h6-10H,3-5H2,1-2H3,(H,16,17)(H,18,19)/b9-7+
InChIKeyCGBTVCNRINEMKQ-VQHVLOKHSA-N
MW261.32 g/mol
LogP3.22
Rot. Bonds6

About (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid (PubChem CID 109374942) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
PubChem CID109374942
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C15H19NO3/c1-3-4-5-14(17)16-13-8-6-12(11(2)10-13)7-9-15(18)19/h6-10H,3-5H2,1-2H3,(H,16,17)(H,18,19)/b9-7+
InChIKeyCGBTVCNRINEMKQ-VQHVLOKHSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.22
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-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-[4-(4-aminobutanoylamino)-2-methylphenyl]pentanamide
CID 39193527
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
N-(4-methylphenyl)pentanamide
CID 3662375

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid (CID 109374942) is (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid is CCCCC(=O)Nc1ccc(/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is CGBTVCNRINEMKQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-4-5-14(17)16-13-8-6-12(11(2)10-13)7-9-15(18)19/h6-10H,3-5H2,1-2H3,(H,16,17)(H,18,19)/b9-7+.
What are the key properties of (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).