(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate

C13H16O3 — CID 91698333

IUPAC(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1cccc(OC)c1
InChIInChI=1S/C13H16O3/c1-4-10(2)13(14)16-9-11-6-5-7-12(8-11)15-3/h4-8H,9H2,1-3H3/b10-4-
InChIKeyXAWLKPFMAFVVEE-WMZJFQQLSA-N
MW220.27 g/mol
LogP2.70
Rot. Bonds4

About (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate

(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate (PubChem CID 91698333) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
PubChem CID91698333
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1cccc(OC)c1
InChIInChI=1S/C13H16O3/c1-4-10(2)13(14)16-9-11-6-5-7-12(8-11)15-3/h4-8H,9H2,1-3H3/b10-4-
InChIKeyXAWLKPFMAFVVEE-WMZJFQQLSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.70
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

(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
CID 77075874
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6442466
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate (CID 91698333) is (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCc1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate?
The InChIKey is XAWLKPFMAFVVEE-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-10(2)13(14)16-9-11-6-5-7-12(8-11)15-3/h4-8H,9H2,1-3H3/b10-4-.
What are the key properties of (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate?
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 91698333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).