ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C14H32 — CID 162271460

IUPACethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC.CC.CC.CC1CC2CCCC2C1
InChIInChI=1S/C9H16.2C2H6.CH4/c1-7-5-8-3-2-4-9(8)6-7;2*1-2;/h7-9H,2-6H2,1H3;2*1-2H3;1H4
InChIKeyJEYZKKWSAQNWIX-UHFFFAOYSA-N
MW200.41 g/mol
LogP5.52
Rot. Bonds

About ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 162271460) has the molecular formula C14H32 and a molecular weight of 200.41 g/mol. Its IUPAC name is ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Nameethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID162271460
Molecular FormulaC14H32
Molecular Weight200.41 g/mol
Exact Mass200.25
IUPAC Nameethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC.CC.CC.CC1CC2CCCC2C1
InChIInChI=1S/C9H16.2C2H6.CH4/c1-7-5-8-3-2-4-9(8)6-7;2*1-2;/h7-9H,2-6H2,1H3;2*1-2H3;1H4
InChIKeyJEYZKKWSAQNWIX-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500200.41
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5-di(cyclooctyl)-3-methylcyclooctane
CID 123162765
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
5-cyclohexyl-1,3-dimethyl-9-(4-methylcyclohexyl)cyclotridecane
CID 58552401
3-cyclopropyl-1-methyl-5-(5-methylcyclooctyl)cyclooctane;1,5-dimethylcyclooctane;ethane;methylcyclooctane
CID 159988764
(3-methyl-9-bicyclo[3.3.1]nonanyl)methanol
CID 115013486
methane;3-methylbicyclo[3.1.0]hexane
CID 143309580
ethane;3-methylbicyclo[3.1.0]hexane
CID 143195876
1-chloro-3-(3-methylcyclohexyl)cyclohexane
CID 64514707
4-cyclopentyl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 172615234
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 163642160
2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 58782386
1-(3-bromocyclopentyl)-3-methylcyclohexane
CID 64506480

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 162271460) is ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is C.CC.CC.CC1CC2CCCC2C1.
What is the InChIKey of ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is JEYZKKWSAQNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.2C2H6.CH4/c1-7-5-8-3-2-4-9(8)6-7;2*1-2;/h7-9H,2-6H2,1H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 200.41 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 162271460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).