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'}

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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).