2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

C33H56 — CID 123633267

IUPAC2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESC=CCC1CCC(C2(C3C4CC(C(C)(C)C)CCC4C4CCC(C(C)(C)C)CC43)CCC2)C1
InChIInChI=1S/C33H56/c1-8-10-22-11-12-25(19-22)33(17-9-18-33)30-28-20-23(31(2,3)4)13-15-26(28)27-16-14-24(21-29(27)30)32(5,6)7/h8,22-30H,1,9-21H2,2-7H3
InChIKeyISYWAEVMEHFUQK-UHFFFAOYSA-N
MW452.81 g/mol
LogP9.94
Rot. Bonds4

About 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 123633267) has the molecular formula C33H56 and a molecular weight of 452.81 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID123633267
Molecular FormulaC33H56
Molecular Weight452.81 g/mol
Exact Mass452.44
IUPAC Name2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESC=CCC1CCC(C2(C3C4CC(C(C)(C)C)CCC4C4CCC(C(C)(C)C)CC43)CCC2)C1
InChIInChI=1S/C33H56/c1-8-10-22-11-12-25(19-22)33(17-9-18-33)30-28-20-23(31(2,3)4)13-15-26(28)27-16-14-24(21-29(27)30)32(5,6)7/h8,22-30H,1,9-21H2,2-7H3
InChIKeyISYWAEVMEHFUQK-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-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 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 123633267) is 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is C=CCC1CCC(C2(C3C4CC(C(C)(C)C)CCC4C4CCC(C(C)(C)C)CC43)CCC2)C1.
What is the InChIKey of 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is ISYWAEVMEHFUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56/c1-8-10-22-11-12-25(19-22)33(17-9-18-33)30-28-20-23(31(2,3)4)13-15-26(28)27-16-14-24(21-29(27)30)32(5,6)7/h8,22-30H,1,9-21H2,2-7H3.
What are the key properties of 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 452.81 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[1-(3-prop-2-enylcyclopentyl)cyclobutyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 123633267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).