2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane

C14H22O2 — CID 163936240

IUPAC2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane
SMILESCCC1=CC=C(C2OC2COC)C(CC)C1
InChIInChI=1S/C14H22O2/c1-4-10-6-7-12(11(5-2)8-10)14-13(16-14)9-15-3/h6-7,11,13-14H,4-5,8-9H2,1-3H3
InChIKeyRNBDYYRMHFACKQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.09
Rot. Bonds5

About 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane

2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane (PubChem CID 163936240) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane.

Molecular Properties

Compound Name2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane
PubChem CID163936240
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane
SMILESCCC1=CC=C(C2OC2COC)C(CC)C1
InChIInChI=1S/C14H22O2/c1-4-10-6-7-12(11(5-2)8-10)14-13(16-14)9-15-3/h6-7,11,13-14H,4-5,8-9H2,1-3H3
InChIKeyRNBDYYRMHFACKQ-UHFFFAOYSA-N
XLogP3.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.09
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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Related Compounds

p-Menthadiene monoxide
CID 15601945
(1S,6R)-6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)hept-2-ene
CID 15601946
(3S,6S,8S)-6-(cyclohexen-1-ylmethyl)-8-methyl-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356246
(3S,6R,8S)-8-methyl-6-(2-methylcyclohex-2-en-1-yl)-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356264
(3R,6S,8S)-6-(cyclohexen-1-ylmethyl)-8-methyl-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356286
(3R,6R,8S)-8-methyl-6-(2-methylcyclohex-2-en-1-yl)-1,7-dioxaspiro[2.5]oct-4-ene
CID 44356356
(2S)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4,4a,8a-tetrahydro-2H-chromene
CID 126746336
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)oxirane
CID 14919712
trimethyl-[[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-2-en-2-yl]oxy]silane
CID 134939463
6,7-Epoxy-1-(1-ethylphenoxy)-3,7-dimethyl-octane
CID 21487590
1-(3,7-Dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
CID 59229232
1-(3,7-Dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
CID 59229247

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane?
The IUPAC name of 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane (CID 163936240) is 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane.
What is the SMILES notation for 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane?
The canonical SMILES for 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane is CCC1=CC=C(C2OC2COC)C(CC)C1.
What is the InChIKey of 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane?
The InChIKey is RNBDYYRMHFACKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-10-6-7-12(11(5-2)8-10)14-13(16-14)9-15-3/h6-7,11,13-14H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane?
2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane has a molecular weight of 222.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diethylcyclohexa-1,3-dien-1-yl)-3-(methoxymethyl)oxirane is sourced from PubChem (CID 163936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).