1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene

C20H32F2O2 — CID 142342619

IUPAC1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(OCC2CCC(CCC)CC2)C(F)C1F
InChIInChI=1S/C20H32F2O2/c1-3-5-13-23-17-11-12-18(20(22)19(17)21)24-14-16-9-7-15(6-4-2)8-10-16/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3
InChIKeyOMKIBNLOBQJWAI-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.88
Rot. Bonds9

About 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene

1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene (PubChem CID 142342619) has the molecular formula C20H32F2O2 and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
PubChem CID142342619
Molecular FormulaC20H32F2O2
Molecular Weight342.47 g/mol
Exact Mass342.24
IUPAC Name1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(OCC2CCC(CCC)CC2)C(F)C1F
InChIInChI=1S/C20H32F2O2/c1-3-5-13-23-17-11-12-18(20(22)19(17)21)24-14-16-9-7-15(6-4-2)8-10-16/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3
InChIKeyOMKIBNLOBQJWAI-UHFFFAOYSA-N
XLogP5.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Fluoromethoxy)-4-[2-(4-methylcyclohexyl)ethyl]cyclohexene
CID 21337849
6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran
CID 54431036
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
4-[4-(4-Ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol
CID 88552972
1-[(4-but-3-enylcyclohexyl)methoxy]-2,3-difluoro-4-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohex-2-en-1-yl]cyclohexa-1,3-diene
CID 89849529
2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 117749903
3-[[(2Z,4Z)-3,4-difluoro-5-(4-methylcyclohexyl)hepta-2,4,6-trien-2-yl]oxymethyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexene
CID 117890889
2-[2-[4-[(Z)-1,3-difluoroprop-1-enyl]cyclohexyl]ethyl]-5-propyloxane
CID 117948590
[3-ethoxy-4-[(4R)-4-fluorocyclohexen-1-yl]-5-propylcyclohex-3-en-1-yl]methanol
CID 118018333
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
1-Ethenyl-2,3,5,6-tetrafluoro-4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 118882410
5,5,6,6-Tetrafluoro-1-propyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 121476157

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene?
The IUPAC name of 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene (CID 142342619) is 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene?
The canonical SMILES for 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene is CCCCOC1=CC=C(OCC2CCC(CCC)CC2)C(F)C1F.
What is the InChIKey of 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene?
The InChIKey is OMKIBNLOBQJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O2/c1-3-5-13-23-17-11-12-18(20(22)19(17)21)24-14-16-9-7-15(6-4-2)8-10-16/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3.
What are the key properties of 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene?
1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene has a molecular weight of 342.47 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 142342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).