3-(difluoromethylidene)-9-pentylspiro[5.5]undecane

C17H28F2 — CID 15201513

IUPAC3-(difluoromethylidene)-9-pentylspiro[5.5]undecane
SMILESCCCCCC1CCC2(CCC(=C(F)F)CC2)CC1
InChIInChI=1S/C17H28F2/c1-2-3-4-5-14-6-10-17(11-7-14)12-8-15(9-13-17)16(18)19/h14H,2-13H2,1H3
InChIKeyDYDPQIQPMGQGLM-UHFFFAOYSA-N
MW270.41 g/mol
LogP6.47
Rot. Bonds4

About 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane

3-(difluoromethylidene)-9-pentylspiro[5.5]undecane (PubChem CID 15201513) has the molecular formula C17H28F2 and a molecular weight of 270.41 g/mol. Its IUPAC name is 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane.

Molecular Properties

Compound Name3-(difluoromethylidene)-9-pentylspiro[5.5]undecane
PubChem CID15201513
Molecular FormulaC17H28F2
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name3-(difluoromethylidene)-9-pentylspiro[5.5]undecane
SMILESCCCCCC1CCC2(CCC(=C(F)F)CC2)CC1
InChIInChI=1S/C17H28F2/c1-2-3-4-5-14-6-10-17(11-7-14)12-8-15(9-13-17)16(18)19/h14H,2-13H2,1H3
InChIKeyDYDPQIQPMGQGLM-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-Butyl-4-(difluoromethylidene)cyclohexane
CID 58974927
4(4'-Propylcyclohexyl)-1-difluorovinylcyclohexane
CID 10880172
1-(Difluoromethylidene)-4-(4-propylcyclohexyl)cyclohexane
CID 11299841
1-(3,3-Difluoroprop-2-enyl)-4-(4-propylcyclohexyl)cyclohexane
CID 14692526
1-Butyl-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 14744733
1-[3-(Difluoromethylidene)cyclobutyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 15218880
1-(Difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane
CID 18396518
1-(3,3-Difluoroprop-2-enyl)-4-(4-ethylcyclohexyl)cyclohexane
CID 19842720
1-(4,4-Difluorobut-3-enyl)-4-(4-ethylcyclohexyl)cyclohexane
CID 19842745
1-(4,4-Difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane
CID 19842835
1-(2,2-Difluoroethenyl)-4-(4-ethylcyclohexyl)cyclohexane
CID 19842838
1-(3,3-Difluoroprop-2-enyl)-4-(4-methylcyclohexyl)cyclohexane
CID 19842850

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane?
The IUPAC name of 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane (CID 15201513) is 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane.
What is the SMILES notation for 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane?
The canonical SMILES for 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane is CCCCCC1CCC2(CCC(=C(F)F)CC2)CC1.
What is the InChIKey of 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane?
The InChIKey is DYDPQIQPMGQGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2/c1-2-3-4-5-14-6-10-17(11-7-14)12-8-15(9-13-17)16(18)19/h14H,2-13H2,1H3.
What are the key properties of 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane?
3-(difluoromethylidene)-9-pentylspiro[5.5]undecane has a molecular weight of 270.41 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)-9-pentylspiro[5.5]undecane is sourced from PubChem (CID 15201513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).