2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene

C18H36O — CID 158094227

IUPAC2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene
SMILESC=CC(C)CC.CC/C=C/CC.CCC1OC1CC
InChIInChI=1S/C6H12O.2C6H12/c1-3-5-6(4-2)7-5;1-4-6(3)5-2;1-3-5-6-4-2/h5-6H,3-4H2,1-2H3;4,6H,1,5H2,2-3H3;5-6H,3-4H2,1-2H3/b;;6-5+
InChIKeyFOMBFBMEDMWDMM-PNVBZASYSA-N
MW268.48 g/mol
LogP6.15
Rot. Bonds6

About 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene

2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene (PubChem CID 158094227) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene.

Molecular Properties

Compound Name2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene
PubChem CID158094227
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Name2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene
SMILESC=CC(C)CC.CC/C=C/CC.CCC1OC1CC
InChIInChI=1S/C6H12O.2C6H12/c1-3-5-6(4-2)7-5;1-4-6(3)5-2;1-3-5-6-4-2/h5-6H,3-4H2,1-2H3;4,6H,1,5H2,2-3H3;5-6H,3-4H2,1-2H3/b;;6-5+
InChIKeyFOMBFBMEDMWDMM-PNVBZASYSA-N
XLogP6.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene?
The IUPAC name of 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene (CID 158094227) is 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene.
What is the SMILES notation for 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene?
The canonical SMILES for 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene is C=CC(C)CC.CC/C=C/CC.CCC1OC1CC.
What is the InChIKey of 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene?
The InChIKey is FOMBFBMEDMWDMM-PNVBZASYSA-N. The full InChI is InChI=1S/C6H12O.2C6H12/c1-3-5-6(4-2)7-5;1-4-6(3)5-2;1-3-5-6-4-2/h5-6H,3-4H2,1-2H3;4,6H,1,5H2,2-3H3;5-6H,3-4H2,1-2H3/b;;6-5+.
What are the key properties of 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene?
2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene has a molecular weight of 268.48 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyloxirane;(E)-hex-3-ene;3-methylpent-1-ene is sourced from PubChem (CID 158094227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).