3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

C26H46 — CID 91406207

IUPAC3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CCC(C(C)(C)C2C3CCCCC3C3CC(C(C)(C)C)CCC32)C1
InChIInChI=1S/C26H46/c1-17-11-12-19(15-17)26(5,6)24-21-10-8-7-9-20(21)23-16-18(25(2,3)4)13-14-22(23)24/h17-24H,7-16H2,1-6H3
InChIKeyRJGUDZGSWGYRMW-UHFFFAOYSA-N
MW358.65 g/mol
LogP7.96
Rot. Bonds2

About 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 91406207) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID91406207
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CCC(C(C)(C)C2C3CCCCC3C3CC(C(C)(C)C)CCC32)C1
InChIInChI=1S/C26H46/c1-17-11-12-19(15-17)26(5,6)24-21-10-8-7-9-20(21)23-16-18(25(2,3)4)13-14-22(23)24/h17-24H,7-16H2,1-6H3
InChIKeyRJGUDZGSWGYRMW-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 91406207) is 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CC1CCC(C(C)(C)C2C3CCCCC3C3CC(C(C)(C)C)CCC32)C1.
What is the InChIKey of 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is RJGUDZGSWGYRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-17-11-12-19(15-17)26(5,6)24-21-10-8-7-9-20(21)23-16-18(25(2,3)4)13-14-22(23)24/h17-24H,7-16H2,1-6H3.
What are the key properties of 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 358.65 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[2-(3-methylcyclopentyl)propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 91406207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).