2-hept-1-yn-3-yloxyoxane

C12H20O2 — CID 558910

IUPAC2-hept-1-yn-3-yloxyoxane
SMILESC#CC(CCCC)OC1CCCCO1
InChIInChI=1S/C12H20O2/c1-3-5-8-11(4-2)14-12-9-6-7-10-13-12/h2,11-12H,3,5-10H2,1H3
InChIKeyZPCUPHJZZXLEGH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.72
Rot. Bonds5

About 2-hept-1-yn-3-yloxyoxane

2-hept-1-yn-3-yloxyoxane (PubChem CID 558910) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-hept-1-yn-3-yloxyoxane.

Molecular Properties

Compound Name2-hept-1-yn-3-yloxyoxane
PubChem CID558910
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-hept-1-yn-3-yloxyoxane
SMILESC#CC(CCCC)OC1CCCCO1
InChIInChI=1S/C12H20O2/c1-3-5-8-11(4-2)14-12-9-6-7-10-13-12/h2,11-12H,3,5-10H2,1H3
InChIKeyZPCUPHJZZXLEGH-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hept-1-yn-3-yloxyoxane 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

2-hept-1-en-3-yloxyoxane
CID 20796050
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
2-oct-1-en-3-yloxyoxane
CID 10727282
3-(oxan-2-yloxy)-4-propoxybutan-1-amine
CID 23468125
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
2-butan-2-yloxyoxane
CID 559028
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
2-(10-bromotetradecoxy)oxane
CID 23365986
1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one
CID 54345769
2-octacosoxyoxane
CID 11214102

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-yn-3-yloxyoxane?
The IUPAC name of 2-hept-1-yn-3-yloxyoxane (CID 558910) is 2-hept-1-yn-3-yloxyoxane.
What is the SMILES notation for 2-hept-1-yn-3-yloxyoxane?
The canonical SMILES for 2-hept-1-yn-3-yloxyoxane is C#CC(CCCC)OC1CCCCO1.
What is the InChIKey of 2-hept-1-yn-3-yloxyoxane?
The InChIKey is ZPCUPHJZZXLEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-8-11(4-2)14-12-9-6-7-10-13-12/h2,11-12H,3,5-10H2,1H3.
What are the key properties of 2-hept-1-yn-3-yloxyoxane?
2-hept-1-yn-3-yloxyoxane has a molecular weight of 196.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-yn-3-yloxyoxane is sourced from PubChem (CID 558910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).