methyl (2S)-2-hydroxyhept-6-enoate

C8H14O3 — CID 102114927

IUPACmethyl (2S)-2-hydroxyhept-6-enoate
SMILESC=CCCC[C@H](O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-6-7(9)8(10)11-2/h3,7,9H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyOYYVAFIUFYBJRB-ZETCQYMHSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-2-hydroxyhept-6-enoate

methyl (2S)-2-hydroxyhept-6-enoate (PubChem CID 102114927) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (2S)-2-hydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxyhept-6-enoate
PubChem CID102114927
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (2S)-2-hydroxyhept-6-enoate
SMILESC=CCCC[C@H](O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-6-7(9)8(10)11-2/h3,7,9H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyOYYVAFIUFYBJRB-ZETCQYMHSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-hydroxyhept-6-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-hydroxyhept-6-enoate?
The IUPAC name of methyl (2S)-2-hydroxyhept-6-enoate (CID 102114927) is methyl (2S)-2-hydroxyhept-6-enoate.
What is the SMILES notation for methyl (2S)-2-hydroxyhept-6-enoate?
The canonical SMILES for methyl (2S)-2-hydroxyhept-6-enoate is C=CCCC[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-hydroxyhept-6-enoate?
The InChIKey is OYYVAFIUFYBJRB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-6-7(9)8(10)11-2/h3,7,9H,1,4-6H2,2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxyhept-6-enoate?
methyl (2S)-2-hydroxyhept-6-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxyhept-6-enoate is sourced from PubChem (CID 102114927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).