3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane

C18H30O2 — CID 21487590

IUPAC3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane
SMILESCCC1(OCCC(C)CCC2OC2(C)C)C=CC=CC1
InChIInChI=1S/C18H30O2/c1-5-18(12-7-6-8-13-18)19-14-11-15(2)9-10-16-17(3,4)20-16/h6-8,12,15-16H,5,9-11,13-14H2,1-4H3
InChIKeyOJPZBXOFGFWRGZ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.65
Rot. Bonds8

About 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane

3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane (PubChem CID 21487590) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane
PubChem CID21487590
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane
SMILESCCC1(OCCC(C)CCC2OC2(C)C)C=CC=CC1
InChIInChI=1S/C18H30O2/c1-5-18(12-7-6-8-13-18)19-14-11-15(2)9-10-16-17(3,4)20-16/h6-8,12,15-16H,5,9-11,13-14H2,1-4H3
InChIKeyOJPZBXOFGFWRGZ-UHFFFAOYSA-N
XLogP4.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane (CID 21487590) is 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane is CCC1(OCCC(C)CCC2OC2(C)C)C=CC=CC1.
What is the InChIKey of 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane?
The InChIKey is OJPZBXOFGFWRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-18(12-7-6-8-13-18)19-14-11-15(2)9-10-16-17(3,4)20-16/h6-8,12,15-16H,5,9-11,13-14H2,1-4H3.
What are the key properties of 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane?
3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane has a molecular weight of 278.44 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-ethylcyclohexa-2,4-dien-1-yl)oxy-3-methylpentyl]-2,2-dimethyloxirane is sourced from PubChem (CID 21487590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).