3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene

C21H32F2O — CID 166669721

IUPAC3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(CC(C)C)C1=C(C(C)CC(C)C(=C)C)C(OC(F)F)=CCC1
InChIInChI=1S/C21H32F2O/c1-13(2)11-16(6)18-9-8-10-19(24-21(22)23)20(18)17(7)12-15(5)14(3)4/h10,13,15,17,21H,3,6,8-9,11-12H2,1-2,4-5,7H3
InChIKeyWGVHDFBMMVACIP-UHFFFAOYSA-N
MW338.48 g/mol
LogP7.04
Rot. Bonds9

About 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene

3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene (PubChem CID 166669721) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene
PubChem CID166669721
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(CC(C)C)C1=C(C(C)CC(C)C(=C)C)C(OC(F)F)=CCC1
InChIInChI=1S/C21H32F2O/c1-13(2)11-16(6)18-9-8-10-19(24-21(22)23)20(18)17(7)12-15(5)14(3)4/h10,13,15,17,21H,3,6,8-9,11-12H2,1-2,4-5,7H3
InChIKeyWGVHDFBMMVACIP-UHFFFAOYSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[Difluoro(methoxy)methyl]-4-propylcyclohexene
CID 59938736
4-But-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene
CID 59938789
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
1-(1,1-Difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene
CID 91145242
1-(1,1-Difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
CID 91564294
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
5,5,6,6-Tetrafluoro-1-(4-pentylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121476166
5,5,6,6-Tetrafluoro-1-(4-methylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121478608
2-(3-Cyclopropyl-4-ethylcyclohexen-1-yl)oxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 123321904
(6S)-1-[(E,4S,7S)-8-fluoro-7-methylundec-8-en-4-yl]-6-methoxy-3-methylcyclohexa-1,3-diene
CID 131969443
4-[[4-(4-Butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene
CID 131995374
3-[Difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene
CID 134174233

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene (CID 166669721) is 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene is C=C(CC(C)C)C1=C(C(C)CC(C)C(=C)C)C(OC(F)F)=CCC1.
What is the InChIKey of 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is WGVHDFBMMVACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O/c1-13(2)11-16(6)18-9-8-10-19(24-21(22)23)20(18)17(7)12-15(5)14(3)4/h10,13,15,17,21H,3,6,8-9,11-12H2,1-2,4-5,7H3.
What are the key properties of 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene?
3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 338.48 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-(4,5-dimethylhex-5-en-2-yl)-1-(4-methylpent-1-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 166669721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).