ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane

C23H44 — CID 158423545

IUPACethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane
SMILESCC.CC.CC1C2CC3CC(C2)CC1C3.CC1CC2CCC1C2
InChIInChI=1S/C11H18.C8H14.2C2H6/c1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-6-4-7-2-3-8(6)5-7;2*1-2/h7-11H,2-6H2,1H3;6-8H,2-5H2,1H3;2*1-2H3
InChIKeyHATUPZKBBXKBDU-UHFFFAOYSA-N
MW320.61 g/mol
LogP7.57
Rot. Bonds

About ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane

ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane (PubChem CID 158423545) has the molecular formula C23H44 and a molecular weight of 320.61 g/mol. Its IUPAC name is ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane
PubChem CID158423545
Molecular FormulaC23H44
Molecular Weight320.61 g/mol
Exact Mass320.34
IUPAC Nameethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane
SMILESCC.CC.CC1C2CC3CC(C2)CC1C3.CC1CC2CCC1C2
InChIInChI=1S/C11H18.C8H14.2C2H6/c1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-6-4-7-2-3-8(6)5-7;2*1-2/h7-11H,2-6H2,1H3;6-8H,2-5H2,1H3;2*1-2H3
InChIKeyHATUPZKBBXKBDU-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.61
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;(1R,2R,4R)-2-methylbicyclo[2.2.1]heptane
CID 159184237
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
ethane;2-methyladamantane
CID 90765849
(2S)-2-methylbicyclo[2.2.1]heptane;propane
CID 157354285
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
4,5-dimethyltricyclo[6.2.1.13,6]dodecane
CID 59550450
(2R,3S)-2,3-dimethylbicyclo[3.1.1]heptane;ethane
CID 144841146
2-methylbicyclo[2.2.1]heptane;methylcycloheptane;methylcyclohexane;methylcyclopentane
CID 159125813
(3R)-2,3-dimethylbicyclo[3.1.1]heptane
CID 143253423
3-methylbicyclo[3.3.2]decane;(3R)-3-methylbicyclo[4.2.2]decane;(3R)-3-methylbicyclo[4.3.3]dodecane;3-methylbicyclo[3.1.1]heptane;(2R)-2-methylbicyclo[2.1.1]hexane;(3R)-3-methylbicyclo[4.2.1]nonane;(3R)-3-methylbicyclo[4.1.1]octane;2-methylbicyclo[1.1.1]pentane;3-methylbicyclo[3.3.3]undecane;(3R)-3-methylbicyclo[4.3.2]undecane
CID 162259179
(5S)-2-methylbicyclo[3.2.1]octane
CID 154516111
2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane
CID 159760905

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane?
The IUPAC name of ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane (CID 158423545) is ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane is CC.CC.CC1C2CC3CC(C2)CC1C3.CC1CC2CCC1C2.
What is the InChIKey of ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane?
The InChIKey is HATUPZKBBXKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C8H14.2C2H6/c1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-6-4-7-2-3-8(6)5-7;2*1-2/h7-11H,2-6H2,1H3;6-8H,2-5H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane?
ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane has a molecular weight of 320.61 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 158423545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).