4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid

C13H16O4 — CID 77075874

IUPAC4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
SMILESCOc1cccc(COCC=C(C)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-10(13(14)15)6-7-17-9-11-4-3-5-12(8-11)16-2/h3-6,8H,7,9H2,1-2H3,(H,14,15)
InChIKeyFVLWMYBUFINJSU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.24
Rot. Bonds6

About 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid

4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid (PubChem CID 77075874) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
PubChem CID77075874
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
SMILESCOc1cccc(COCC=C(C)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-10(13(14)15)6-7-17-9-11-4-3-5-12(8-11)16-2/h3-6,8H,7,9H2,1-2H3,(H,14,15)
InChIKeyFVLWMYBUFINJSU-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
methyl 4-[3-(methoxymethyl)phenoxy]-2-methylbut-2-enoate
CID 77075114
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
6-[(3-methoxyphenyl)methoxy]hexan-3-one
CID 106801987
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid (CID 77075874) is 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid is COc1cccc(COCC=C(C)C(=O)O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid?
The InChIKey is FVLWMYBUFINJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(13(14)15)6-7-17-9-11-4-3-5-12(8-11)16-2/h3-6,8H,7,9H2,1-2H3,(H,14,15).
What are the key properties of 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid?
4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).