3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane

C18H30O2 — CID 145451074

IUPAC3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane
SMILESCCC1(CCCCCCCOC2C=CC=CC2)COC1
InChIInChI=1S/C18H30O2/c1-2-18(15-19-16-18)13-9-4-3-5-10-14-20-17-11-7-6-8-12-17/h6-8,11,17H,2-5,9-10,12-16H2,1H3
InChIKeyTVHMIZLQQYZPMB-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.65
Rot. Bonds10

About 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane

3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane (PubChem CID 145451074) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane.

Molecular Properties

Compound Name3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane
PubChem CID145451074
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane
SMILESCCC1(CCCCCCCOC2C=CC=CC2)COC1
InChIInChI=1S/C18H30O2/c1-2-18(15-19-16-18)13-9-4-3-5-10-14-20-17-11-7-6-8-12-17/h6-8,11,17H,2-5,9-10,12-16H2,1H3
InChIKeyTVHMIZLQQYZPMB-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?
The IUPAC name of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane (CID 145451074) is 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane.
What is the SMILES notation for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?
The canonical SMILES for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane is CCC1(CCCCCCCOC2C=CC=CC2)COC1.
What is the InChIKey of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?
The InChIKey is TVHMIZLQQYZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-18(15-19-16-18)13-9-4-3-5-10-14-20-17-11-7-6-8-12-17/h6-8,11,17H,2-5,9-10,12-16H2,1H3.
What are the key properties of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?
3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane has a molecular weight of 278.44 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane is sourced from PubChem (CID 145451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).