ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate

C14H18O4 — CID 176649639

IUPACethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(15)9-8-11-6-4-10(2)5-7-11/h4-9,12-13,15-16H,3H2,1-2H3/b9-8+/t12-,13+/m1/s1
InChIKeySKARSDTYFZTOID-VSONXHSHSA-N
MW250.29 g/mol
LogP1.29
Rot. Bonds5

About ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate

ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate (PubChem CID 176649639) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
PubChem CID176649639
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(15)9-8-11-6-4-10(2)5-7-11/h4-9,12-13,15-16H,3H2,1-2H3/b9-8+/t12-,13+/m1/s1
InChIKeySKARSDTYFZTOID-VSONXHSHSA-N
XLogP1.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-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

ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
CID 71416635
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
CID 176649625
[(2S)-2-methyl-4-(4-methylphenyl)but-3-enyl] acetate
CID 174059188
ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
CID 145290275
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
(E)-1-(4-methylphenyl)pent-1-en-3-amine
CID 10583398
tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol
CID 139427671

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate?
The IUPAC name of ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate (CID 176649639) is ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate?
The canonical SMILES for ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate is CCOC(=O)[C@@H](O)[C@H](O)/C=C/c1ccc(C)cc1.
What is the InChIKey of ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate?
The InChIKey is SKARSDTYFZTOID-VSONXHSHSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(17)13(16)12(15)9-8-11-6-4-10(2)5-7-11/h4-9,12-13,15-16H,3H2,1-2H3/b9-8+/t12-,13+/m1/s1.
What are the key properties of ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate?
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate has a molecular weight of 250.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate is sourced from PubChem (CID 176649639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).