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

C14H24O2 — CID 170847711

IUPAC4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol
SMILESCCCC(O)(C#CC1(CC)OC1C)CCC
InChIInChI=1S/C14H24O2/c1-5-8-13(15,9-6-2)10-11-14(7-3)12(4)16-14/h12,15H,5-9H2,1-4H3
InChIKeyPNHIJTXMKPAHJI-UHFFFAOYSA-N
MW224.34 g/mol
LogP2.89
Rot. Bonds5

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

4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol (PubChem CID 170847711) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol.

Molecular Properties

Compound Name4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol
PubChem CID170847711
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol
SMILESCCCC(O)(C#CC1(CC)OC1C)CCC
InChIInChI=1S/C14H24O2/c1-5-8-13(15,9-6-2)10-11-14(7-3)12(4)16-14/h12,15H,5-9H2,1-4H3
InChIKeyPNHIJTXMKPAHJI-UHFFFAOYSA-N
XLogP2.89
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.89
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-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol?
The IUPAC name of 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol (CID 170847711) is 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol.
What is the SMILES notation for 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol?
The canonical SMILES for 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol is CCCC(O)(C#CC1(CC)OC1C)CCC.
What is the InChIKey of 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol?
The InChIKey is PNHIJTXMKPAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-8-13(15,9-6-2)10-11-14(7-3)12(4)16-14/h12,15H,5-9H2,1-4H3.
What are the key properties of 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol?
4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol has a molecular weight of 224.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-3-methyloxiran-2-yl)ethynyl]heptan-4-ol is sourced from PubChem (CID 170847711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).