5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane

C22H34 — CID 59460136

IUPAC5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane
SMILESCCC1CC(CC)C2C3CC(C12)C1C2CC(C4CCCC42)C31
InChIInChI=1S/C22H34/c1-3-11-8-12(4-2)20-18-10-17(19(11)20)21-15-9-16(22(18)21)14-7-5-6-13(14)15/h11-22H,3-10H2,1-2H3
InChIKeyKPNPDCRWVSEHJU-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.62
Rot. Bonds2

About 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane

5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane (PubChem CID 59460136) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane.

Molecular Properties

Compound Name5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane
PubChem CID59460136
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane
SMILESCCC1CC(CC)C2C3CC(C12)C1C2CC(C4CCCC42)C31
InChIInChI=1S/C22H34/c1-3-11-8-12(4-2)20-18-10-17(19(11)20)21-15-9-16(22(18)21)14-7-5-6-13(14)15/h11-22H,3-10H2,1-2H3
InChIKeyKPNPDCRWVSEHJU-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-8-methyltricyclo[3.3.0.02,4]octane
CID 123992572
1,3-diethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 22973488
(1S,2R,6S,7R,8R,9R,10S,11S)-9,10-dimethyltetracyclo[5.4.1.02,6.08,11]dodecane
CID 102370300
10-ethyl-6-methyltetracyclo[5.4.0.02,5.08,11]undecane
CID 143368983
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 91597819
3-(2-methoxyethyl)-5-methyltetracyclo[5.5.1.02,6.08,12]tridecane
CID 70911526
4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 163823872
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
1,5-diethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 153303896
5,14,23,35-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174027125
ethane;tricyclo[5.3.0.02,6]decane
CID 158606562
2-cyclobutyl-5-(2-ethylcyclobutyl)bicyclo[4.2.0]octane
CID 165003699

Frequently Asked Questions

What is the IUPAC name of 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane?
The IUPAC name of 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane (CID 59460136) is 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane.
What is the SMILES notation for 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane?
The canonical SMILES for 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane is CCC1CC(CC)C2C3CC(C12)C1C2CC(C4CCCC42)C31.
What is the InChIKey of 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane?
The InChIKey is KPNPDCRWVSEHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34/c1-3-11-8-12(4-2)20-18-10-17(19(11)20)21-15-9-16(22(18)21)14-7-5-6-13(14)15/h11-22H,3-10H2,1-2H3.
What are the key properties of 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane?
5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane has a molecular weight of 298.51 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane is sourced from PubChem (CID 59460136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).