methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate

C14H18O3 — CID 134943373

IUPACmethyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](OC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-11(9-10-13(15)16-2)14(17-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t11-,14+/m0/s1
InChIKeyFAXLNDXFUQGQOD-ULOCGOKBSA-N
MW234.29 g/mol
LogP2.74
Rot. Bonds5

About methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate

methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate (PubChem CID 134943373) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
PubChem CID134943373
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](OC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-11(9-10-13(15)16-2)14(17-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t11-,14+/m0/s1
InChIKeyFAXLNDXFUQGQOD-ULOCGOKBSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-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 (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
methyl (E,4R,5R)-5-(cyclopenten-1-yl)-5-methoxy-4-methylpent-2-enoate
CID 135071110
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
CID 10913862
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,4S,5S)-5-hydroxy-4-(2-hydroxyphenyl)hex-2-enoate
CID 10354086

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate?
The IUPAC name of methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate (CID 134943373) is methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate is COC(=O)/C=C/[C@H](C)[C@@H](OC)c1ccccc1.
What is the InChIKey of methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate?
The InChIKey is FAXLNDXFUQGQOD-ULOCGOKBSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(9-10-13(15)16-2)14(17-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t11-,14+/m0/s1.
What are the key properties of methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate?
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate is sourced from PubChem (CID 134943373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).