ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate

C9H16O4 — CID 102461537

IUPACethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(CO)OC
InChIInChI=1S/C9H16O4/c1-4-13-8(11)5-6-9(2,7-10)12-3/h5-6,10H,4,7H2,1-3H3/b6-5+
InChIKeyLVLWSKNODPIHEH-AATRIKPKSA-N
MW188.22 g/mol
LogP0.50
Rot. Bonds5

About ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate

ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate (PubChem CID 102461537) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
PubChem CID102461537
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(CO)OC
InChIInChI=1S/C9H16O4/c1-4-13-8(11)5-6-9(2,7-10)12-3/h5-6,10H,4,7H2,1-3H3/b6-5+
InChIKeyLVLWSKNODPIHEH-AATRIKPKSA-N
XLogP0.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-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

ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
CID 107865377

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate (CID 102461537) is ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate is CCOC(=O)/C=C/C(C)(CO)OC.
What is the InChIKey of ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate?
The InChIKey is LVLWSKNODPIHEH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-8(11)5-6-9(2,7-10)12-3/h5-6,10H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate?
ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate is sourced from PubChem (CID 102461537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).