1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane

C27H64 — CID 156836779

IUPAC1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)CCC(C)C.CC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H18.C8H18.4C2H6.CH4/c1-9-3-6-10(2,7-4-9)8-5-9;1-7(2)5-6-8(3)4;4*1-2;/h3-8H2,1-2H3;7-8H,5-6H2,1-4H3;4*1-2H3;1H4
InChIKeyZKMZUCWDVFHFAO-UHFFFAOYSA-N
MW388.81 g/mol
LogP11.19
Rot. Bonds3

About 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane

1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane (PubChem CID 156836779) has the molecular formula C27H64 and a molecular weight of 388.81 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane.

Molecular Properties

Compound Name1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane
PubChem CID156836779
Molecular FormulaC27H64
Molecular Weight388.81 g/mol
Exact Mass388.50
IUPAC Name1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane
SMILESC.CC.CC.CC.CC.CC(C)CCC(C)C.CC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H18.C8H18.4C2H6.CH4/c1-9-3-6-10(2,7-4-9)8-5-9;1-7(2)5-6-8(3)4;4*1-2;/h3-8H2,1-2H3;7-8H,5-6H2,1-4H3;4*1-2H3;1H4
InChIKeyZKMZUCWDVFHFAO-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.81
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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ethane;5-methylhexan-2-ol
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2-methyl-2-(5-methylhexan-2-yl)-1,3-dioxolane
CID 90807510
2-methyl-N-[(4-methylpiperidin-4-yl)methyl]-N-(2-methylpropyl)propan-1-amine
CID 63122710
4-fluoro-4-(4-methylpentyl)piperidine
CID 112563310
4,4-dimethyl-1-(4-methylpentyl)piperidine;ethane
CID 142891140
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane?
The IUPAC name of 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane (CID 156836779) is 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane.
What is the SMILES notation for 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane?
The canonical SMILES for 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane is C.CC.CC.CC.CC.CC(C)CCC(C)C.CC12CCC(C)(CC1)CC2.
What is the InChIKey of 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane?
The InChIKey is ZKMZUCWDVFHFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C8H18.4C2H6.CH4/c1-9-3-6-10(2,7-4-9)8-5-9;1-7(2)5-6-8(3)4;4*1-2;/h3-8H2,1-2H3;7-8H,5-6H2,1-4H3;4*1-2H3;1H4.
What are the key properties of 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane?
1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane has a molecular weight of 388.81 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylbicyclo[2.2.2]octane;2,5-dimethylhexane;ethane;methane is sourced from PubChem (CID 156836779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).