2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane

C17H26F2O — CID 89288724

IUPAC2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane
SMILESC/C(=C\C=C(\C1CCC(C)CO1)C1CCC1C)C(F)F
InChIInChI=1S/C17H26F2O/c1-11-4-9-16(20-10-11)15(14-7-5-12(14)2)8-6-13(3)17(18)19/h6,8,11-12,14,16-17H,4-5,7,9-10H2,1-3H3/b13-6+,15-8+
InChIKeyJJUFVPLXIOCTIW-NJULFELPSA-N
MW284.39 g/mol
LogP4.99
Rot. Bonds4

About 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane

2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane (PubChem CID 89288724) has the molecular formula C17H26F2O and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane.

Molecular Properties

Compound Name2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane
PubChem CID89288724
Molecular FormulaC17H26F2O
Molecular Weight284.39 g/mol
Exact Mass284.20
IUPAC Name2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane
SMILESC/C(=C\C=C(\C1CCC(C)CO1)C1CCC1C)C(F)F
InChIInChI=1S/C17H26F2O/c1-11-4-9-16(20-10-11)15(14-7-5-12(14)2)8-6-13(3)17(18)19/h6,8,11-12,14,16-17H,4-5,7,9-10H2,1-3H3/b13-6+,15-8+
InChIKeyJJUFVPLXIOCTIW-NJULFELPSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600032
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-2,3-dihydropyran
CID 54054039
6-[4-[2-(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 68362780
6-[4-[2-(4-Ethoxy-2-fluorocyclohex-2-en-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 68362914
1-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
8-Fluoro-3,7-dimethyl-2,3,4,4a,5,8,9,9b-octahydroindeno[1,2-b]pyran
CID 71170245
9-fluoro-3,8-dimethyl-3,4,4a,5,6,9,10,10b-octahydro-2H-benzo[h]chromene
CID 71170261
5-[4-(5,5-Difluoropent-4-enyl)cyclohexyl]-2-prop-1-enyloxane
CID 73684240
(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene
CID 90392787
5-(4-propylcyclohexyl)-2-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]oxane
CID 117946250
(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
CID 118018328
(6R)-6-cyclopropyl-4-ethyl-1-[(4R)-4-fluorocyclohexen-1-yl]-3-propan-2-yloxycyclohexene
CID 118018348

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane?
The IUPAC name of 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane (CID 89288724) is 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane.
What is the SMILES notation for 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane?
The canonical SMILES for 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane is C/C(=C\C=C(\C1CCC(C)CO1)C1CCC1C)C(F)F.
What is the InChIKey of 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane?
The InChIKey is JJUFVPLXIOCTIW-NJULFELPSA-N. The full InChI is InChI=1S/C17H26F2O/c1-11-4-9-16(20-10-11)15(14-7-5-12(14)2)8-6-13(3)17(18)19/h6,8,11-12,14,16-17H,4-5,7,9-10H2,1-3H3/b13-6+,15-8+.
What are the key properties of 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane?
2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane has a molecular weight of 284.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5,5-difluoro-4-methyl-1-(2-methylcyclobutyl)penta-1,3-dienyl]-5-methyloxane is sourced from PubChem (CID 89288724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).