12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane

C30H46F2 — CID 149401704

IUPAC12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane
SMILESFC1CCCC2C1CCC1C2C2C3CCCC(F)C3CCC2C1C1(C2CCCC2)CCC1
InChIInChI=1S/C30H46F2/c31-25-10-3-8-21-19(25)12-14-23-27(21)28-22-9-4-11-26(32)20(22)13-15-24(28)29(23)30(16-5-17-30)18-6-1-2-7-18/h18-29H,1-17H2
InChIKeyQFXKMDDZEZGHND-UHFFFAOYSA-N
MW444.69 g/mol
LogP8.54
Rot. Bonds2

About 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane

12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane (PubChem CID 149401704) has the molecular formula C30H46F2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane.

Molecular Properties

Compound Name12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane
PubChem CID149401704
Molecular FormulaC30H46F2
Molecular Weight444.69 g/mol
Exact Mass444.36
IUPAC Name12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane
SMILESFC1CCCC2C1CCC1C2C2C3CCCC(F)C3CCC2C1C1(C2CCCC2)CCC1
InChIInChI=1S/C30H46F2/c31-25-10-3-8-21-19(25)12-14-23-27(21)28-22-9-4-11-26(32)20(22)13-15-24(28)29(23)30(16-5-17-30)18-6-1-2-7-18/h18-29H,1-17H2
InChIKeyQFXKMDDZEZGHND-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane?
The IUPAC name of 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane (CID 149401704) is 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane.
What is the SMILES notation for 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane?
The canonical SMILES for 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane is FC1CCCC2C1CCC1C2C2C3CCCC(F)C3CCC2C1C1(C2CCCC2)CCC1.
What is the InChIKey of 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane?
The InChIKey is QFXKMDDZEZGHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2/c31-25-10-3-8-21-19(25)12-14-23-27(21)28-22-9-4-11-26(32)20(22)13-15-24(28)29(23)30(16-5-17-30)18-6-1-2-7-18/h18-29H,1-17H2.
What are the key properties of 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane?
12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane has a molecular weight of 444.69 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-cyclopentylcyclobutyl)-7,17-difluoropentacyclo[11.8.0.02,11.03,8.016,21]henicosane is sourced from PubChem (CID 149401704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).