2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane

C18H30F2O — CID 20599773

IUPAC2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O/c1-2-3-4-17-11-10-16(13-21-17)15-8-5-14(6-9-15)7-12-18(19)20/h12,14-17H,2-11,13H2,1H3
InChIKeyMXNJPFCZORTQQW-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.95
Rot. Bonds6

About 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane

2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane (PubChem CID 20599773) has the molecular formula C18H30F2O and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane.

Molecular Properties

Compound Name2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane
PubChem CID20599773
Molecular FormulaC18H30F2O
Molecular Weight300.43 g/mol
Exact Mass300.23
IUPAC Name2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane
SMILESCCCCC1CCC(C2CCC(CC=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O/c1-2-3-4-17-11-10-16(13-21-17)15-8-5-14(6-9-15)7-12-18(19)20/h12,14-17H,2-11,13H2,1H3
InChIKeyMXNJPFCZORTQQW-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane?
The IUPAC name of 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane (CID 20599773) is 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane.
What is the SMILES notation for 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane?
The canonical SMILES for 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane is CCCCC1CCC(C2CCC(CC=C(F)F)CC2)CO1.
What is the InChIKey of 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane?
The InChIKey is MXNJPFCZORTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O/c1-2-3-4-17-11-10-16(13-21-17)15-8-5-14(6-9-15)7-12-18(19)20/h12,14-17H,2-11,13H2,1H3.
What are the key properties of 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane?
2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane has a molecular weight of 300.43 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxane is sourced from PubChem (CID 20599773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).