4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol

C16H28O2 — CID 170847580

IUPAC4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol
SMILESCCCC(O)(C#CC1(CCC)OC1CC)CCC
InChIInChI=1S/C16H28O2/c1-5-9-15(17,10-6-2)12-13-16(11-7-3)14(8-4)18-16/h14,17H,5-11H2,1-4H3
InChIKeyHBYMVUDSDGACQJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.67
Rot. Bonds7

About 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol

4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol (PubChem CID 170847580) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol.

Molecular Properties

Compound Name4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol
PubChem CID170847580
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol
SMILESCCCC(O)(C#CC1(CCC)OC1CC)CCC
InChIInChI=1S/C16H28O2/c1-5-9-15(17,10-6-2)12-13-16(11-7-3)14(8-4)18-16/h14,17H,5-11H2,1-4H3
InChIKeyHBYMVUDSDGACQJ-UHFFFAOYSA-N
XLogP3.67
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol?
The IUPAC name of 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol (CID 170847580) is 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol.
What is the SMILES notation for 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol?
The canonical SMILES for 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol is CCCC(O)(C#CC1(CCC)OC1CC)CCC.
What is the InChIKey of 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol?
The InChIKey is HBYMVUDSDGACQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-9-15(17,10-6-2)12-13-16(11-7-3)14(8-4)18-16/h14,17H,5-11H2,1-4H3.
What are the key properties of 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol?
4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol has a molecular weight of 252.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-2-propyloxiran-2-yl)ethynyl]heptan-4-ol is sourced from PubChem (CID 170847580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).