(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane

C9H16 — CID 59124874

IUPAC(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane
SMILESC[C@H]1CC2CC1C[C@@H]2C
InChIInChI=1S/C9H16/c1-6-3-9-5-8(6)4-7(9)2/h6-9H,3-5H2,1-2H3/t6-,7-,8?,9?/m0/s1
InChIKeyMHOAHSVQXQCFIK-MSIFESELSA-N
MW124.23 g/mol
LogP2.69
Rot. Bonds

About (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane

(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane (PubChem CID 59124874) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane
PubChem CID59124874
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane
SMILESC[C@H]1CC2CC1C[C@@H]2C
InChIInChI=1S/C9H16/c1-6-3-9-5-8(6)4-7(9)2/h6-9H,3-5H2,1-2H3/t6-,7-,8?,9?/m0/s1
InChIKeyMHOAHSVQXQCFIK-MSIFESELSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2S,5R,7R)-2,5,7-trimethylbicyclo[2.2.2]octane
CID 162406126
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
trimethoxy-[(1S,2S,4R,5R)-5-methyl-2-bicyclo[2.2.1]heptanyl]silane
CID 58214795
2-ethyl-4-methylbicyclo[3.1.1]heptane
CID 148678391
deuterium monohydride;1,2-dimethylcyclopropane
CID 159192336
2-methyl-4-(trifluoromethyl)bicyclo[3.1.1]heptane
CID 123465196
(1R,3S,4R,6S)-4-methylbicyclo[4.1.0]heptan-3-ol
CID 23268682
(2S,3R,6S,7R)-2,3,6,7-tetramethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-xanthene
CID 168803453
3,5,9,10-tetramethyltricyclo[5.4.1.04,12]dodecane
CID 123629229
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
10-methyl-12-propan-2-yltricyclo[7.3.1.03,7]tridecane
CID 158433586
2-[(5-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]oxirane
CID 126625635

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane (CID 59124874) is (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane is C[C@H]1CC2CC1C[C@@H]2C.
What is the InChIKey of (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane?
The InChIKey is MHOAHSVQXQCFIK-MSIFESELSA-N. The full InChI is InChI=1S/C9H16/c1-6-3-9-5-8(6)4-7(9)2/h6-9H,3-5H2,1-2H3/t6-,7-,8?,9?/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane?
(2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane has a molecular weight of 124.23 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 59124874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).