methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate

C12H14O4 — CID 134863377

IUPACmethyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
SMILESC=C[C@H](Oc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C12H14O4/c1-4-11(12(13)15-3)16-10-7-5-9(14-2)6-8-10/h4-8,11H,1H2,2-3H3/t11-/m0/s1
InChIKeyMICQOXSLSKYUSU-NSHDSACASA-N
MW222.24 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate

methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate (PubChem CID 134863377) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
PubChem CID134863377
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
SMILESC=C[C@H](Oc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C12H14O4/c1-4-11(12(13)15-3)16-10-7-5-9(14-2)6-8-10/h4-8,11H,1H2,2-3H3/t11-/m0/s1
InChIKeyMICQOXSLSKYUSU-NSHDSACASA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
CID 11543326
dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate
CID 101374633
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
4-methoxy-N-penta-1,4-dien-3-ylbenzamide
CID 138979446
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
CID 101436080
N-methoxy-2-(4-methoxyphenoxy)propanamide
CID 46565224
(4-methoxyphenoxy)carbamic acid
CID 152670091
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate?
The IUPAC name of methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate (CID 134863377) is methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate.
What is the SMILES notation for methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate?
The canonical SMILES for methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate is C=C[C@H](Oc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate?
The InChIKey is MICQOXSLSKYUSU-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O4/c1-4-11(12(13)15-3)16-10-7-5-9(14-2)6-8-10/h4-8,11H,1H2,2-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate?
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate is sourced from PubChem (CID 134863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).