2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate

C18H24F2O2 — CID 170756968

IUPAC2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C2=CCC(F)(F)CC2)C1C(=O)OCC(C)C
InChIInChI=1S/C18H24F2O2/c1-12(2)11-22-17(21)16-13(3)5-4-6-15(16)14-7-9-18(19,20)10-8-14/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyXLTVRDWRAUHQMJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.68
Rot. Bonds4

About 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate

2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 170756968) has the molecular formula C18H24F2O2 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID170756968
Molecular FormulaC18H24F2O2
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Name2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCC1=CC=CC(C2=CCC(F)(F)CC2)C1C(=O)OCC(C)C
InChIInChI=1S/C18H24F2O2/c1-12(2)11-22-17(21)16-13(3)5-4-6-15(16)14-7-9-18(19,20)10-8-14/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyXLTVRDWRAUHQMJ-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate (CID 170756968) is 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate is CC1=CC=CC(C2=CCC(F)(F)CC2)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XLTVRDWRAUHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O2/c1-12(2)11-22-17(21)16-13(3)5-4-6-15(16)14-7-9-18(19,20)10-8-14/h4-7,12,15-16H,8-11H2,1-3H3.
What are the key properties of 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate?
2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(4,4-difluorocyclohexen-1-yl)-2-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 170756968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).