2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane

C17H30F2O — CID 122550207

IUPAC2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane
SMILESC/C=C/C(CCC)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C17H30F2O/c1-4-7-13(8-5-2)9-6-10-14-11-12-15(20-3)17(19)16(14)18/h4,7,13-17H,5-6,8-12H2,1-3H3/b7-4+
InChIKeyQIFCNXCXSZTJES-QPJJXVBHSA-N
MW288.42 g/mol
LogP5.25
Rot. Bonds8

About 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane

2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane (PubChem CID 122550207) has the molecular formula C17H30F2O and a molecular weight of 288.42 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane
PubChem CID122550207
Molecular FormulaC17H30F2O
Molecular Weight288.42 g/mol
Exact Mass288.23
IUPAC Name2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane
SMILESC/C=C/C(CCC)CCCC1CCC(OC)C(F)C1F
InChIInChI=1S/C17H30F2O/c1-4-7-13(8-5-2)9-6-10-14-11-12-15(20-3)17(19)16(14)18/h4,7,13-17H,5-6,8-12H2,1-3H3/b7-4+
InChIKeyQIFCNXCXSZTJES-QPJJXVBHSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.25
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 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane?
The IUPAC name of 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane (CID 122550207) is 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane is C/C=C/C(CCC)CCCC1CCC(OC)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane?
The InChIKey is QIFCNXCXSZTJES-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H30F2O/c1-4-7-13(8-5-2)9-6-10-14-11-12-15(20-3)17(19)16(14)18/h4,7,13-17H,5-6,8-12H2,1-3H3/b7-4+.
What are the key properties of 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane?
2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane has a molecular weight of 288.42 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-[(E)-4-propylhept-5-enyl]cyclohexane is sourced from PubChem (CID 122550207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).