(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene

C25H38F2O2 — CID 143810784

IUPAC(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
SMILESC=C(/C=c1/c(F)c(F)c(OC(CC)C(C)CCC(C)CCC)c(C)c1=C)OCC
InChIInChI=1S/C25H38F2O2/c1-9-12-16(4)13-14-17(5)22(10-2)29-25-20(8)19(7)21(23(26)24(25)27)15-18(6)28-11-3/h15-17,22H,6-7,9-14H2,1-5,8H3/b21-15+
InChIKeyVGGQXFGBHQSIIJ-RCCKNPSSSA-N
MW408.57 g/mol
LogP6.02
Rot. Bonds12

About (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene

(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene (PubChem CID 143810784) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
PubChem CID143810784
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
SMILESC=C(/C=c1/c(F)c(F)c(OC(CC)C(C)CCC(C)CCC)c(C)c1=C)OCC
InChIInChI=1S/C25H38F2O2/c1-9-12-16(4)13-14-17(5)22(10-2)29-25-20(8)19(7)21(23(26)24(25)27)15-18(6)28-11-3/h15-17,22H,6-7,9-14H2,1-5,8H3/b21-15+
InChIKeyVGGQXFGBHQSIIJ-RCCKNPSSSA-N
XLogP6.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-[[4-(2,3-Difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362014
6-Cyclohexyl-3-[[4-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
CID 68362043
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
3-[(4Z)-4,5-difluoro-6-[[(2Z,4E,6E,8S)-7-fluoro-8-methoxy-5-methylidene-4-prop-2-ynylidenedeca-2,6-dienoxy]methyl]hepta-4,6-dien-3-yl]-6-methoxycyclohexene
CID 88953374
3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
CID 88953622
3-butyl-6-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohexa-2,4-dienyl]cyclohexyl]methoxy]-1-fluorocyclohexene
CID 88953623
2-[4-[[4-[2,3-Difluoro-4-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]oxymethyl]-3-fluorocyclohex-2-en-1-yl]oxirane
CID 88953632
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 88953658

Frequently Asked Questions

What is the IUPAC name of (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene (CID 143810784) is (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene is C=C(/C=c1/c(F)c(F)c(OC(CC)C(C)CCC(C)CCC)c(C)c1=C)OCC.
What is the InChIKey of (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene?
The InChIKey is VGGQXFGBHQSIIJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-9-12-16(4)13-14-17(5)22(10-2)29-25-20(8)19(7)21(23(26)24(25)27)15-18(6)28-11-3/h15-17,22H,6-7,9-14H2,1-5,8H3/b21-15+.
What are the key properties of (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene?
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene has a molecular weight of 408.57 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 143810784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).