1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

C23H40 — CID 139659082

IUPAC1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CCC(C(C)C2(C)CCCCC2)C2C1CC1CCCCC12
InChIInChI=1S/C23H40/c1-16-11-12-19(17(2)23(3)13-7-4-8-14-23)22-20-10-6-5-9-18(20)15-21(16)22/h16-22H,4-15H2,1-3H3
InChIKeyGQJBEPPXJIBFHJ-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.08
Rot. Bonds2

About 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 139659082) has the molecular formula C23H40 and a molecular weight of 316.57 g/mol. Its IUPAC name is 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID139659082
Molecular FormulaC23H40
Molecular Weight316.57 g/mol
Exact Mass316.31
IUPAC Name1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CCC(C(C)C2(C)CCCCC2)C2C1CC1CCCCC12
InChIInChI=1S/C23H40/c1-16-11-12-19(17(2)23(3)13-7-4-8-14-23)22-20-10-6-5-9-18(20)15-21(16)22/h16-22H,4-15H2,1-3H3
InChIKeyGQJBEPPXJIBFHJ-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 139659082) is 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CC1CCC(C(C)C2(C)CCCCC2)C2C1CC1CCCCC12.
What is the InChIKey of 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is GQJBEPPXJIBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40/c1-16-11-12-19(17(2)23(3)13-7-4-8-14-23)22-20-10-6-5-9-18(20)15-21(16)22/h16-22H,4-15H2,1-3H3.
What are the key properties of 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 316.57 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 1-methyl-4-[1-(1-methylcyclohexyl)ethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 139659082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).