methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate

C13H16O3 — CID 116843208

IUPACmethyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1cc(C)c(OC)cc1C
InChIInChI=1S/C13H16O3/c1-8-7-12(15-4)9(2)6-11(8)10(3)13(14)16-5/h6-7H,3H2,1-2,4-5H3
InChIKeyBLYMCSDSQQKDTG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate

methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate (PubChem CID 116843208) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
PubChem CID116843208
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1cc(C)c(OC)cc1C
InChIInChI=1S/C13H16O3/c1-8-7-12(15-4)9(2)6-11(8)10(3)13(14)16-5/h6-7H,3H2,1-2,4-5H3
InChIKeyBLYMCSDSQQKDTG-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)prop-2-enoate
CID 116843292
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
N-tert-butyl-2-(4-methoxy-2,5-dimethylphenyl)-2-oxoacetamide
CID 82122182

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate (CID 116843208) is methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate is C=C(C(=O)OC)c1cc(C)c(OC)cc1C.
What is the InChIKey of methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate?
The InChIKey is BLYMCSDSQQKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-7-12(15-4)9(2)6-11(8)10(3)13(14)16-5/h6-7H,3H2,1-2,4-5H3.
What are the key properties of methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate?
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 116843208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).