ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane

C21H46O — CID 158402026

IUPACethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane
SMILESCC.CC.CC1CCCCC1.CC1CO1.CCC1CCCC1
InChIInChI=1S/2C7H14.C3H6O.2C2H6/c1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;1-3-2-4-3;2*1-2/h2*7H,2-6H2,1H3;3H,2H2,1H3;2*1-2H3
InChIKeyGYFKICUWCAKAIA-UHFFFAOYSA-N
MW314.60 g/mol
LogP7.63
Rot. Bonds1

About ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane

ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane (PubChem CID 158402026) has the molecular formula C21H46O and a molecular weight of 314.60 g/mol. Its IUPAC name is ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane.

Molecular Properties

Compound Nameethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane
PubChem CID158402026
Molecular FormulaC21H46O
Molecular Weight314.60 g/mol
Exact Mass314.35
IUPAC Nameethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane
SMILESCC.CC.CC1CCCCC1.CC1CO1.CCC1CCCC1
InChIInChI=1S/2C7H14.C3H6O.2C2H6/c1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;1-3-2-4-3;2*1-2/h2*7H,2-6H2,1H3;3H,2H2,1H3;2*1-2H3
InChIKeyGYFKICUWCAKAIA-UHFFFAOYSA-N
XLogP7.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.60
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane?
The IUPAC name of ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane (CID 158402026) is ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane.
What is the SMILES notation for ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane?
The canonical SMILES for ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane is CC.CC.CC1CCCCC1.CC1CO1.CCC1CCCC1.
What is the InChIKey of ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane?
The InChIKey is GYFKICUWCAKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14.C3H6O.2C2H6/c1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;1-3-2-4-3;2*1-2/h2*7H,2-6H2,1H3;3H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane?
ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane has a molecular weight of 314.60 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylcyclopentane;methylcyclohexane;2-methyloxirane is sourced from PubChem (CID 158402026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).