ethyl 5-hydroxyhept-6-ynoate

C9H14O3 — CID 14740272

IUPACethyl 5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3
InChIKeyBLFAAZZKVRWRJT-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds5

About ethyl 5-hydroxyhept-6-ynoate

ethyl 5-hydroxyhept-6-ynoate (PubChem CID 14740272) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 5-hydroxyhept-6-ynoate.

Molecular Properties

Compound Nameethyl 5-hydroxyhept-6-ynoate
PubChem CID14740272
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3
InChIKeyBLFAAZZKVRWRJT-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-hydroxyhept-6-ynoate 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 ethyl 5-hydroxyhept-6-ynoate?
The IUPAC name of ethyl 5-hydroxyhept-6-ynoate (CID 14740272) is ethyl 5-hydroxyhept-6-ynoate.
What is the SMILES notation for ethyl 5-hydroxyhept-6-ynoate?
The canonical SMILES for ethyl 5-hydroxyhept-6-ynoate is C#CC(O)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-hydroxyhept-6-ynoate?
The InChIKey is BLFAAZZKVRWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-8(10)6-5-7-9(11)12-4-2/h1,8,10H,4-7H2,2H3.
What are the key properties of ethyl 5-hydroxyhept-6-ynoate?
ethyl 5-hydroxyhept-6-ynoate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxyhept-6-ynoate is sourced from PubChem (CID 14740272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).