2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid

C14H18O3 — CID 116866294

IUPAC2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1c(C)cc(OC)c(C)c1C)C(=O)O
InChIInChI=1S/C14H18O3/c1-8-7-13(17-5)11(4)10(3)12(8)6-9(2)14(15)16/h7H,2,6H2,1,3-5H3,(H,15,16)
InChIKeyIKXPMJNDGHYEAR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.80
Rot. Bonds4

About 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid

2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid (PubChem CID 116866294) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid
PubChem CID116866294
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1c(C)cc(OC)c(C)c1C)C(=O)O
InChIInChI=1S/C14H18O3/c1-8-7-13(17-5)11(4)10(3)12(8)6-9(2)14(15)16/h7H,2,6H2,1,3-5H3,(H,15,16)
InChIKeyIKXPMJNDGHYEAR-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
CID 117041978
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
2-(4-methoxy-2,3,6-trimethylphenyl)ethylurea
CID 115168578
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
(2,4-dimethoxy-3,6-dimethylphenyl)methanamine
CID 84666288
methyl 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]acetate
CID 115232995
N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194169
(4-methoxy-2,3,6-trimethylphenyl)methanesulfonamide
CID 150791377
2-cyano-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]acetamide
CID 115173142
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
2-[(4-methoxy-2,3,6-trimethylphenyl)methoxy]-N-methylacetohydrazide
CID 116845415

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid (CID 116866294) is 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid is C=C(Cc1c(C)cc(OC)c(C)c1C)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid?
The InChIKey is IKXPMJNDGHYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-7-13(17-5)11(4)10(3)12(8)6-9(2)14(15)16/h7H,2,6H2,1,3-5H3,(H,15,16).
What are the key properties of 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid?
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 116866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).