1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene

C20H32F2 — CID 144864515

IUPAC1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene
SMILESCC1CC=C(C(C)C(F)C(F)C(C)C2=CCC(C)CC2)CC1
InChIInChI=1S/C20H32F2/c1-13-5-9-17(10-6-13)15(3)19(21)20(22)16(4)18-11-7-14(2)8-12-18/h9,11,13-16,19-20H,5-8,10,12H2,1-4H3
InChIKeyKMJFWTMIHHQDCK-UHFFFAOYSA-N
MW310.47 g/mol
LogP6.43
Rot. Bonds5

About 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene

1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene (PubChem CID 144864515) has the molecular formula C20H32F2 and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene
PubChem CID144864515
Molecular FormulaC20H32F2
Molecular Weight310.47 g/mol
Exact Mass310.25
IUPAC Name1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene
SMILESCC1CC=C(C(C)C(F)C(F)C(C)C2=CCC(C)CC2)CC1
InChIInChI=1S/C20H32F2/c1-13-5-9-17(10-6-13)15(3)19(21)20(22)16(4)18-11-7-14(2)8-12-18/h9,11,13-16,19-20H,5-8,10,12H2,1-4H3
InChIKeyKMJFWTMIHHQDCK-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene?
The IUPAC name of 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene (CID 144864515) is 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene.
What is the SMILES notation for 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene?
The canonical SMILES for 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene is CC1CC=C(C(C)C(F)C(F)C(C)C2=CCC(C)CC2)CC1.
What is the InChIKey of 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene?
The InChIKey is KMJFWTMIHHQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2/c1-13-5-9-17(10-6-13)15(3)19(21)20(22)16(4)18-11-7-14(2)8-12-18/h9,11,13-16,19-20H,5-8,10,12H2,1-4H3.
What are the key properties of 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene?
1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene has a molecular weight of 310.47 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-yl]-4-methylcyclohexene is sourced from PubChem (CID 144864515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).