1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C23H38F2O — CID 59348905

IUPAC1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESC=CCCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C23H38F2O/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h3,16-23H,1,4-15H2,2H3
InChIKeySZLSPCLXAMJQQZ-UHFFFAOYSA-N
MW368.55 g/mol
LogP6.67
Rot. Bonds6

About 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 59348905) has the molecular formula C23H38F2O and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID59348905
Molecular FormulaC23H38F2O
Molecular Weight368.55 g/mol
Exact Mass368.29
IUPAC Name1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESC=CCCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C23H38F2O/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h3,16-23H,1,4-15H2,2H3
InChIKeySZLSPCLXAMJQQZ-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 59348905) is 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is C=CCCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.
What is the InChIKey of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is SZLSPCLXAMJQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O/c1-3-4-15-26-21-14-13-20(22(24)23(21)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h3,16-23H,1,4-15H2,2H3.
What are the key properties of 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 368.55 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 59348905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).