5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane

C23H38F2O3 — CID 143889656

IUPAC5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
SMILESCCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C23H38F2O3/c1-5-6-7-18-10-11-19(28-14-18)15-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3
InChIKeyCYVAYBTVGGAMLG-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.64
Rot. Bonds11

About 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane

5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane (PubChem CID 143889656) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
PubChem CID143889656
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane
SMILESCCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C23H38F2O3/c1-5-6-7-18-10-11-19(28-14-18)15-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3
InChIKeyCYVAYBTVGGAMLG-UHFFFAOYSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane with MolForge

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Related Compounds

2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-[(E)-prop-1-enyl]oxane;propane
CID 143889286
5-butyl-2-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane
CID 143889761
5-butyl-2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane
CID 143889645
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
2-butyl-5-[[(6Z,8Z)-7,8-difluoro-9-methoxy-5,6-dimethyldeca-6,8-dien-2-yl]oxymethyl]oxane;ethane;propane
CID 143889482
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
CID 143889490
2-[5-(trimethoxymethyl)tridecan-2-yloxymethyl]oxirane
CID 151032004
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)methoxy]-2-(4-pentylcyclohexyl)oxane;propane
CID 143889638
2-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]-5-ethyloxane;ethane
CID 143889633

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The IUPAC name of 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane (CID 143889656) is 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane.
What is the SMILES notation for 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The canonical SMILES for 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane is CCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1.
What is the InChIKey of 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
The InChIKey is CYVAYBTVGGAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-5-6-7-18-10-11-19(28-14-18)15-27-17(3)9-8-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3.
What are the key properties of 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane?
5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane has a molecular weight of 400.55 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]oxane is sourced from PubChem (CID 143889656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).