methyl 3-[(2-methylphenyl)methyl]but-3-enoate

C13H16O2 — CID 117268934

IUPACmethyl 3-[(2-methylphenyl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)Cc1ccccc1C
InChIInChI=1S/C13H16O2/c1-10(9-13(14)15-3)8-12-7-5-4-6-11(12)2/h4-7H,1,8-9H2,2-3H3
InChIKeyURKIKKXAUWVZAT-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.66
Rot. Bonds4

About methyl 3-[(2-methylphenyl)methyl]but-3-enoate

methyl 3-[(2-methylphenyl)methyl]but-3-enoate (PubChem CID 117268934) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 3-[(2-methylphenyl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylphenyl)methyl]but-3-enoate
PubChem CID117268934
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 3-[(2-methylphenyl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)Cc1ccccc1C
InChIInChI=1S/C13H16O2/c1-10(9-13(14)15-3)8-12-7-5-4-6-11(12)2/h4-7H,1,8-9H2,2-3H3
InChIKeyURKIKKXAUWVZAT-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
1-methyl-2-(2-methylidenebutyl)benzene
CID 123760109
2-(2-methylphenyl)acetic acid
CID 67440217
2-methoxyethyl 2-(2-methylphenyl)acetate
CID 78830183
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
2-(2-methylphenyl)-N-oxoacetamide
CID 89001397
methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate
CID 54943470
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
potassium;hydride;phosphanyl 2-(2-methylphenyl)acetate
CID 174951239
methyl 3-benzoylbut-3-enoate
CID 10845850
[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylphenyl)methyl]but-3-enoate?
The IUPAC name of methyl 3-[(2-methylphenyl)methyl]but-3-enoate (CID 117268934) is methyl 3-[(2-methylphenyl)methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[(2-methylphenyl)methyl]but-3-enoate?
The canonical SMILES for methyl 3-[(2-methylphenyl)methyl]but-3-enoate is C=C(CC(=O)OC)Cc1ccccc1C.
What is the InChIKey of methyl 3-[(2-methylphenyl)methyl]but-3-enoate?
The InChIKey is URKIKKXAUWVZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(9-13(14)15-3)8-12-7-5-4-6-11(12)2/h4-7H,1,8-9H2,2-3H3.
What are the key properties of methyl 3-[(2-methylphenyl)methyl]but-3-enoate?
methyl 3-[(2-methylphenyl)methyl]but-3-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylphenyl)methyl]but-3-enoate is sourced from PubChem (CID 117268934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).