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

C22H38 — CID 139659090

IUPAC1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CC(CC2(C)CCCCC2)CC2C1CC1CCCCC12
InChIInChI=1S/C22H38/c1-16-12-17(15-22(2)10-6-3-7-11-22)13-21-19-9-5-4-8-18(19)14-20(16)21/h16-21H,3-15H2,1-2H3
InChIKeyDWKPHLCIPGEGIG-UHFFFAOYSA-N
MW302.55 g/mol
LogP6.84
Rot. Bonds2

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

1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 139659090) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID139659090
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CC(CC2(C)CCCCC2)CC2C1CC1CCCCC12
InChIInChI=1S/C22H38/c1-16-12-17(15-22(2)10-6-3-7-11-22)13-21-19-9-5-4-8-18(19)14-20(16)21/h16-21H,3-15H2,1-2H3
InChIKeyDWKPHLCIPGEGIG-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 139659090) is 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CC1CC(CC2(C)CCCCC2)CC2C1CC1CCCCC12.
What is the InChIKey of 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is DWKPHLCIPGEGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-16-12-17(15-22(2)10-6-3-7-11-22)13-21-19-9-5-4-8-18(19)14-20(16)21/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 302.55 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylcyclohexyl)methyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 139659090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).