1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane

C23H40F2O2 — CID 59499054

IUPAC1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane
SMILESC=CCOCCCC1CCC(CCCCOC2CCC(C)C(F)(F)C2)CC1
InChIInChI=1S/C23H40F2O2/c1-3-15-26-16-6-8-21-12-10-20(11-13-21)7-4-5-17-27-22-14-9-19(2)23(24,25)18-22/h3,19-22H,1,4-18H2,2H3
InChIKeyBXMWCMLTCFTDEB-UHFFFAOYSA-N
MW386.57 g/mol
LogP6.79
Rot. Bonds12

About 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane

1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane (PubChem CID 59499054) has the molecular formula C23H40F2O2 and a molecular weight of 386.57 g/mol. Its IUPAC name is 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane.

Molecular Properties

Compound Name1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane
PubChem CID59499054
Molecular FormulaC23H40F2O2
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane
SMILESC=CCOCCCC1CCC(CCCCOC2CCC(C)C(F)(F)C2)CC1
InChIInChI=1S/C23H40F2O2/c1-3-15-26-16-6-8-21-12-10-20(11-13-21)7-4-5-17-27-22-14-9-19(2)23(24,25)18-22/h3,19-22H,1,4-18H2,2H3
InChIKeyBXMWCMLTCFTDEB-UHFFFAOYSA-N
XLogP6.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane?
The IUPAC name of 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane (CID 59499054) is 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane.
What is the SMILES notation for 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane?
The canonical SMILES for 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane is C=CCOCCCC1CCC(CCCCOC2CCC(C)C(F)(F)C2)CC1.
What is the InChIKey of 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane?
The InChIKey is BXMWCMLTCFTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2O2/c1-3-15-26-16-6-8-21-12-10-20(11-13-21)7-4-5-17-27-22-14-9-19(2)23(24,25)18-22/h3,19-22H,1,4-18H2,2H3.
What are the key properties of 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane?
1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane has a molecular weight of 386.57 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methyl-5-[4-[4-(3-prop-2-enoxypropyl)cyclohexyl]butoxy]cyclohexane is sourced from PubChem (CID 59499054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).