2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane

C22H40 — CID 91122013

IUPAC2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane
SMILESCC1(C)CC2CCC1C2.CCCCCC1(C)CC2CCC1C2
InChIInChI=1S/C13H24.C9H16/c1-3-4-5-8-13(2)10-11-6-7-12(13)9-11;1-9(2)6-7-3-4-8(9)5-7/h11-12H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyRSJSODJPNFCXOZ-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.23
Rot. Bonds4

About 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane

2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane (PubChem CID 91122013) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane
PubChem CID91122013
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane
SMILESCC1(C)CC2CCC1C2.CCCCCC1(C)CC2CCC1C2
InChIInChI=1S/C13H24.C9H16/c1-3-4-5-8-13(2)10-11-6-7-12(13)9-11;1-9(2)6-7-3-4-8(9)5-7/h11-12H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyRSJSODJPNFCXOZ-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-methyl-2-propylbicyclo[2.2.1]heptane
CID 20587119
3-(2-methyl-2-bicyclo[2.2.1]heptanyl)propan-1-ol
CID 168807164
2-nonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 55185786
6,6-dimethylbicyclo[3.2.1]octane
CID 154531364
N-[(2-nonyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63520946
N-[(2-hexyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-amine
CID 63522001
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
4-pentyladamantane-1,4-diol
CID 139814588
2-octyladamantan-2-ol
CID 22603447
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbicyclo[2.2.1]heptane
CID 19890420
[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
CID 6545759
1-cyclopropyl-1-pentylcyclopropane
CID 173187185

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane?
The IUPAC name of 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane (CID 91122013) is 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane is CC1(C)CC2CCC1C2.CCCCCC1(C)CC2CCC1C2.
What is the InChIKey of 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane?
The InChIKey is RSJSODJPNFCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24.C9H16/c1-3-4-5-8-13(2)10-11-6-7-12(13)9-11;1-9(2)6-7-3-4-8(9)5-7/h11-12H,3-10H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane?
2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane has a molecular weight of 304.56 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbicyclo[2.2.1]heptane;2-methyl-2-pentylbicyclo[2.2.1]heptane is sourced from PubChem (CID 91122013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).