6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene

C22H40 — CID 58552213

IUPAC6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
SMILESCCC1CCC(C2CCC3CCC(C)C3CCCC2C)CC1
InChIInChI=1S/C22H40/c1-4-18-9-12-20(13-10-18)22-15-14-19-11-8-17(3)21(19)7-5-6-16(22)2/h16-22H,4-15H2,1-3H3
InChIKeyVFAMKYLFZWZETF-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.08
Rot. Bonds2

About 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene

6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene (PubChem CID 58552213) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene.

Molecular Properties

Compound Name6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
PubChem CID58552213
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
SMILESCCC1CCC(C2CCC3CCC(C)C3CCCC2C)CC1
InChIInChI=1S/C22H40/c1-4-18-9-12-20(13-10-18)22-15-14-19-11-8-17(3)21(19)7-5-6-16(22)2/h16-22H,4-15H2,1-3H3
InChIKeyVFAMKYLFZWZETF-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene with MolForge

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Related Compounds

1-(3-ethylcyclobutyl)-2-methylcyclopentane
CID 143653431
(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 12702720
(1R)-1-cyclobutyl-4-(2-methylcyclohexyl)cycloheptane
CID 163683133
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
1-cyclobutyl-2-methylcyclohexane
CID 146763407
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
2-methylbicyclo[5.2.0]nonane
CID 90842882
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906
1-(2,4-dimethylcyclohexyl)-5-ethylcyclopentadecane
CID 58552269

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene?
The IUPAC name of 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene (CID 58552213) is 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene.
What is the SMILES notation for 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene?
The canonical SMILES for 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene is CCC1CCC(C2CCC3CCC(C)C3CCCC2C)CC1.
What is the InChIKey of 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene?
The InChIKey is VFAMKYLFZWZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-4-18-9-12-20(13-10-18)22-15-14-19-11-8-17(3)21(19)7-5-6-16(22)2/h16-22H,4-15H2,1-3H3.
What are the key properties of 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene?
6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene has a molecular weight of 304.56 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene is sourced from PubChem (CID 58552213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).