ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate

C9H16O3 — CID 10975951

IUPACethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
SMILESC=C[C@H](C)[C@](C)(O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-5-7(3)9(4,11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1
InChIKeyGXDDCADFGIBZPQ-CBAPKCEASA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate

ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate (PubChem CID 10975951) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
PubChem CID10975951
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
SMILESC=C[C@H](C)[C@](C)(O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-5-7(3)9(4,11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1
InChIKeyGXDDCADFGIBZPQ-CBAPKCEASA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-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

3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
CID 56936020
Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
Ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate
CID 86690123
Ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 141205294
3-Methylbutyl 2-fluoro-2-hydroxypent-4-enoate
CID 174703814
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
Ethyl 2-(1-hydroxy-1-methylethyl)-3-butenoate
CID 11819482
methyl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 13070183
propan-2-yl (Z,2R,3S)-2-hydroxy-3-methylhex-4-enoate
CID 13673787
propan-2-yl (Z,2R,3R)-2-hydroxy-3-methylhex-4-enoate
CID 13673788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The IUPAC name of ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate (CID 10975951) is ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate.
What is the SMILES notation for ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The canonical SMILES for ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate is C=C[C@H](C)[C@](C)(O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
The InChIKey is GXDDCADFGIBZPQ-CBAPKCEASA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(3)9(4,11)8(10)12-6-2/h5,7,11H,1,6H2,2-4H3/t7-,9-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate?
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 10975951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).