ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene

C18H34O — CID 143413618

IUPACethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene
SMILESCC.CC1=CCC=CC=C1C(C)C.COCC(C)C
InChIInChI=1S/C11H16.C5H12O.C2H6/c1-9(2)11-8-6-4-5-7-10(11)3;1-5(2)4-6-3;1-2/h4,6-9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3
InChIKeyKJSZVTKAUWBNGB-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.79
Rot. Bonds3

About ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene

ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene (PubChem CID 143413618) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene
PubChem CID143413618
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Nameethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene
SMILESCC.CC1=CCC=CC=C1C(C)C.COCC(C)C
InChIInChI=1S/C11H16.C5H12O.C2H6/c1-9(2)11-8-6-4-5-7-10(11)3;1-5(2)4-6-3;1-2/h4,6-9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3
InChIKeyKJSZVTKAUWBNGB-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene (CID 143413618) is ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene is CC.CC1=CCC=CC=C1C(C)C.COCC(C)C.
What is the InChIKey of ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene?
The InChIKey is KJSZVTKAUWBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C5H12O.C2H6/c1-9(2)11-8-6-4-5-7-10(11)3;1-5(2)4-6-3;1-2/h4,6-9H,5H2,1-3H3;5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene?
ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene has a molecular weight of 266.47 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-2-methylpropane;2-methyl-3-propan-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).