2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane

C15H22O3 — CID 123900998

IUPAC2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane
SMILESCCC1C=CC=C(OC(C)OCC2CCO2)C=C1
InChIInChI=1S/C15H22O3/c1-3-13-5-4-6-14(8-7-13)18-12(2)17-11-15-9-10-16-15/h4-8,12-13,15H,3,9-11H2,1-2H3
InChIKeyPGUHAINRSCUZEW-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.19
Rot. Bonds6

About 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane

2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane (PubChem CID 123900998) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane.

Molecular Properties

Compound Name2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane
PubChem CID123900998
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane
SMILESCCC1C=CC=C(OC(C)OCC2CCO2)C=C1
InChIInChI=1S/C15H22O3/c1-3-13-5-4-6-14(8-7-13)18-12(2)17-11-15-9-10-16-15/h4-8,12-13,15H,3,9-11H2,1-2H3
InChIKeyPGUHAINRSCUZEW-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 68624351
2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane
CID 87442501
2-(methylperoxymethyl)oxetane
CID 150558486
1-(2-methylphenyl)-1-(oxan-2-ylmethoxy)propan-2-amine
CID 55019249
1-(oxolan-2-ylmethoxy)-1-phenylpropan-2-amine
CID 55017321
1-(oxan-2-ylmethoxy)-1-thiophen-2-ylpropan-2-amine
CID 55020930
oxetan-2-yl(oxetan-2-ylmethoxy)methanol
CID 174882847
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane
CID 87443315
1-(4-methylphenyl)-2-(oxolan-2-ylmethoxy)propan-1-amine
CID 43184114
(2R)-N-(benzenesulfonyl)-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95272601
2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442682
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane?
The IUPAC name of 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane (CID 123900998) is 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane.
What is the SMILES notation for 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane?
The canonical SMILES for 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane is CCC1C=CC=C(OC(C)OCC2CCO2)C=C1.
What is the InChIKey of 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane?
The InChIKey is PGUHAINRSCUZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-13-5-4-6-14(8-7-13)18-12(2)17-11-15-9-10-16-15/h4-8,12-13,15H,3,9-11H2,1-2H3.
What are the key properties of 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane?
2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane has a molecular weight of 250.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylcyclohepta-1,3,6-trien-1-yl)oxyethoxymethyl]oxetane is sourced from PubChem (CID 123900998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).