1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane

C16H28F2O — CID 142414482

IUPAC1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane
SMILESC=CCOC(C)C(F)C(F)C(C)C1CCC(C)CC1
InChIInChI=1S/C16H28F2O/c1-5-10-19-13(4)16(18)15(17)12(3)14-8-6-11(2)7-9-14/h5,11-16H,1,6-10H2,2-4H3
InChIKeyDMDDDPIRVQOLKY-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.72
Rot. Bonds7

About 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane

1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane (PubChem CID 142414482) has the molecular formula C16H28F2O and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane
PubChem CID142414482
Molecular FormulaC16H28F2O
Molecular Weight274.39 g/mol
Exact Mass274.21
IUPAC Name1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane
SMILESC=CCOC(C)C(F)C(F)C(C)C1CCC(C)CC1
InChIInChI=1S/C16H28F2O/c1-5-10-19-13(4)16(18)15(17)12(3)14-8-6-11(2)7-9-14/h5,11-16H,1,6-10H2,2-4H3
InChIKeyDMDDDPIRVQOLKY-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane?
The IUPAC name of 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane (CID 142414482) is 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane.
What is the SMILES notation for 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane?
The canonical SMILES for 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane is C=CCOC(C)C(F)C(F)C(C)C1CCC(C)CC1.
What is the InChIKey of 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane?
The InChIKey is DMDDDPIRVQOLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2O/c1-5-10-19-13(4)16(18)15(17)12(3)14-8-6-11(2)7-9-14/h5,11-16H,1,6-10H2,2-4H3.
What are the key properties of 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane?
1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane has a molecular weight of 274.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-prop-2-enoxyhexan-2-yl)-4-methylcyclohexane is sourced from PubChem (CID 142414482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).