methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate

C10H18O3 — CID 118194687

IUPACmethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
SMILESCOC(=O)[C@@H](CC=C(C)C)[C@H](C)O
InChIInChI=1S/C10H18O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m0/s1
InChIKeyZCLKXRBXJPGGLD-IUCAKERBSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds4

About methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate

methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate (PubChem CID 118194687) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
PubChem CID118194687
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate
SMILESCOC(=O)[C@@H](CC=C(C)C)[C@H](C)O
InChIInChI=1S/C10H18O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m0/s1
InChIKeyZCLKXRBXJPGGLD-IUCAKERBSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate (CID 118194687) is methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate is COC(=O)[C@@H](CC=C(C)C)[C@H](C)O.
What is the InChIKey of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
The InChIKey is ZCLKXRBXJPGGLD-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate?
methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhex-4-enoate is sourced from PubChem (CID 118194687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).