3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene

C19H26F2O — CID 134377538

IUPAC3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
SMILESCCCC1=CCC(C)(C2(C)CC=C(OCC)C(F)=C2F)C=C1
InChIInChI=1S/C19H26F2O/c1-5-7-14-8-11-18(3,12-9-14)19(4)13-10-15(22-6-2)16(20)17(19)21/h8-11H,5-7,12-13H2,1-4H3
InChIKeyMCVCAINLNDJKRN-UHFFFAOYSA-N
MW308.41 g/mol
LogP6.16
Rot. Bonds5

About 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene

3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene (PubChem CID 134377538) has the molecular formula C19H26F2O and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
PubChem CID134377538
Molecular FormulaC19H26F2O
Molecular Weight308.41 g/mol
Exact Mass308.20
IUPAC Name3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
SMILESCCCC1=CCC(C)(C2(C)CC=C(OCC)C(F)=C2F)C=C1
InChIInChI=1S/C19H26F2O/c1-5-7-14-8-11-18(3,12-9-14)19(4)13-10-15(22-6-2)16(20)17(19)21/h8-11H,5-7,12-13H2,1-4H3
InChIKeyMCVCAINLNDJKRN-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,2-Difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
CID 91552862
(1Z,3E,5Z)-9-ethyl-4-fluoro-2-(fluoromethoxy)-8,9-dimethylcyclonona-1,3,5-triene
CID 129196267
2-Ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
CID 139334395
5'-(3,3,3-Trifluoropropoxy)spiro[cyclohexane-1,2'-indene]
CID 142797199
5-Tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene
CID 143512935
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene
CID 143772899
5'-(3-Fluoropropoxy)spiro[cyclohexane-1,2'-indene]
CID 151178562
3-Fluoro-7-methoxy-9,9-dimethyl-1,2,4b,8a-tetrahydrofluorene
CID 163978075
(2E,4Z,6Z)-6-butan-2-ylidene-3-(2,2-difluoroethoxy)-8-methyldeca-2,4-diene
CID 174011601
6-Tert-butyl-2-(difluoromethoxy)cyclohexa-1,3-diene
CID 175192259
3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene
CID 144804583
2,3,3,4,5,5-Hexamethyl-2-(1,1,2,2,2-pentafluoroethyl)chromene
CID 149614050

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene (CID 134377538) is 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene is CCCC1=CCC(C)(C2(C)CC=C(OCC)C(F)=C2F)C=C1.
What is the InChIKey of 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The InChIKey is MCVCAINLNDJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O/c1-5-7-14-8-11-18(3,12-9-14)19(4)13-10-15(22-6-2)16(20)17(19)21/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene has a molecular weight of 308.41 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-difluoro-6-methyl-6-(1-methyl-4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 134377538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).