1-cyclohexyl-4-heptylbicyclo[2.2.2]octane

C21H38 — CID 56607636

IUPAC1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
SMILESCCCCCCCC12CCC(C3CCCCC3)(CC1)CC2
InChIInChI=1S/C21H38/c1-2-3-4-5-9-12-20-13-16-21(17-14-20,18-15-20)19-10-7-6-8-11-19/h19H,2-18H2,1H3
InChIKeyGSKZQTCJLVGANO-UHFFFAOYSA-N
MW290.53 g/mol
LogP7.27
Rot. Bonds7

About 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane

1-cyclohexyl-4-heptylbicyclo[2.2.2]octane (PubChem CID 56607636) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
PubChem CID56607636
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
SMILESCCCCCCCC12CCC(C3CCCCC3)(CC1)CC2
InChIInChI=1S/C21H38/c1-2-3-4-5-9-12-20-13-16-21(17-14-20,18-15-20)19-10-7-6-8-11-19/h19H,2-18H2,1H3
InChIKeyGSKZQTCJLVGANO-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 57.27
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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Related Compounds

1-pentylbicyclo[2.2.2]octane
CID 13184608
1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
CID 118423322
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen
CID 162290393
1-methyl-1-undecylcyclohexane
CID 86137257
1-butyl-1-cycloheptylcycloheptane
CID 140610618
1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
CID 123496195
3-cyclohexyl-3-pentylcyclohexa-1,4-diene
CID 173011967
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
cyclopropane;octadecane
CID 174865519

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane?
The IUPAC name of 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane (CID 56607636) is 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane?
The canonical SMILES for 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane is CCCCCCCC12CCC(C3CCCCC3)(CC1)CC2.
What is the InChIKey of 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane?
The InChIKey is GSKZQTCJLVGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-2-3-4-5-9-12-20-13-16-21(17-14-20,18-15-20)19-10-7-6-8-11-19/h19H,2-18H2,1H3.
What are the key properties of 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane?
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane has a molecular weight of 290.53 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-heptylbicyclo[2.2.2]octane is sourced from PubChem (CID 56607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).