ethyl 3-hydroxyhex-5-enoate

C8H14O3 — CID 14110566

IUPACethyl 3-hydroxyhex-5-enoate
SMILESC=CCC(O)CC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,7,9H,1,4-6H2,2H3
InChIKeyHVZFRJPJLVEOHC-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds5

About ethyl 3-hydroxyhex-5-enoate

ethyl 3-hydroxyhex-5-enoate (PubChem CID 14110566) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 3-hydroxyhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxyhex-5-enoate
PubChem CID14110566
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 3-hydroxyhex-5-enoate
SMILESC=CCC(O)CC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,7,9H,1,4-6H2,2H3
InChIKeyHVZFRJPJLVEOHC-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxyhex-5-enoate?
The IUPAC name of ethyl 3-hydroxyhex-5-enoate (CID 14110566) is ethyl 3-hydroxyhex-5-enoate.
What is the SMILES notation for ethyl 3-hydroxyhex-5-enoate?
The canonical SMILES for ethyl 3-hydroxyhex-5-enoate is C=CCC(O)CC(=O)OCC.
What is the InChIKey of ethyl 3-hydroxyhex-5-enoate?
The InChIKey is HVZFRJPJLVEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3,7,9H,1,4-6H2,2H3.
What are the key properties of ethyl 3-hydroxyhex-5-enoate?
ethyl 3-hydroxyhex-5-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 ethyl 3-hydroxyhex-5-enoate is sourced from PubChem (CID 14110566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).