methyl (E)-2-hydroxyhex-3-enoate

C7H12O3 — CID 122163215

IUPACmethyl (E)-2-hydroxyhex-3-enoate
SMILESCC/C=C/C(O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-5-6(8)7(9)10-2/h4-6,8H,3H2,1-2H3/b5-4+
InChIKeyFRINUAXBWOEPDY-SNAWJCMRSA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds3

About methyl (E)-2-hydroxyhex-3-enoate

methyl (E)-2-hydroxyhex-3-enoate (PubChem CID 122163215) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (E)-2-hydroxyhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxyhex-3-enoate
PubChem CID122163215
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl (E)-2-hydroxyhex-3-enoate
SMILESCC/C=C/C(O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-5-6(8)7(9)10-2/h4-6,8H,3H2,1-2H3/b5-4+
InChIKeyFRINUAXBWOEPDY-SNAWJCMRSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-2-hydroxyhex-3-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

methyl 2-methylhex-3-enoate
CID 544076
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate
CID 154721478
propyl 2-ethylhex-3-enoate
CID 174937566
methyl 2-ethylpent-3-enoate
CID 154241001
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
methyl (Z)-2-acetylnon-6-enoate
CID 102437787
N-[(E,2S)-hex-3-en-2-yl]acetamide
CID 134947978
methyl 5-ethyl-2-hydroxy-4-oxoheptanoate
CID 19688722
methyl (E)-2-hydroxy-4-naphthalen-1-ylbut-3-enoate
CID 101381635
1-chloropent-2-en-1-ol
CID 141457215
(E,3R)-hept-4-en-3-ol
CID 11007865
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxyhex-3-enoate?
The IUPAC name of methyl (E)-2-hydroxyhex-3-enoate (CID 122163215) is methyl (E)-2-hydroxyhex-3-enoate.
What is the SMILES notation for methyl (E)-2-hydroxyhex-3-enoate?
The canonical SMILES for methyl (E)-2-hydroxyhex-3-enoate is CC/C=C/C(O)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroxyhex-3-enoate?
The InChIKey is FRINUAXBWOEPDY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-5-6(8)7(9)10-2/h4-6,8H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-2-hydroxyhex-3-enoate?
methyl (E)-2-hydroxyhex-3-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxyhex-3-enoate is sourced from PubChem (CID 122163215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).