methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate

C15H19NO3 — CID 170489218

IUPACmethyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)ccc1C
InChIInChI=1S/C15H19NO3/c1-11-7-8-13(10-14(11)15(18)19-3)6-4-5-9-16-12(2)17/h4,6-8,10H,5,9H2,1-3H3,(H,16,17)
InChIKeyQNRKDICHGVWULR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds5

About methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate

methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate (PubChem CID 170489218) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
PubChem CID170489218
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)ccc1C
InChIInChI=1S/C15H19NO3/c1-11-7-8-13(10-14(11)15(18)19-3)6-4-5-9-16-12(2)17/h4,6-8,10H,5,9H2,1-3H3,(H,16,17)
InChIKeyQNRKDICHGVWULR-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate?
The IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate (CID 170489218) is methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate is COC(=O)c1cc(C=CCCNC(C)=O)ccc1C.
What is the InChIKey of methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate?
The InChIKey is QNRKDICHGVWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-7-8-13(10-14(11)15(18)19-3)6-4-5-9-16-12(2)17/h4,6-8,10H,5,9H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate?
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate has a molecular weight of 261.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate is sourced from PubChem (CID 170489218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).