4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol

C24H44F2O2 — CID 138534864

IUPAC4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol
SMILESCCCCCCC(CCC)C1CCC(COC2CCCC(O)C(F)C2F)CC1
InChIInChI=1S/C24H44F2O2/c1-3-5-6-7-10-19(9-4-2)20-15-13-18(14-16-20)17-28-22-12-8-11-21(27)23(25)24(22)26/h18-24,27H,3-17H2,1-2H3
InChIKeyMIONJFJHJDSIMF-UHFFFAOYSA-N
MW402.61 g/mol
LogP6.79
Rot. Bonds11

About 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol

4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol (PubChem CID 138534864) has the molecular formula C24H44F2O2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol.

Molecular Properties

Compound Name4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol
PubChem CID138534864
Molecular FormulaC24H44F2O2
Molecular Weight402.61 g/mol
Exact Mass402.33
IUPAC Name4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol
SMILESCCCCCCC(CCC)C1CCC(COC2CCCC(O)C(F)C2F)CC1
InChIInChI=1S/C24H44F2O2/c1-3-5-6-7-10-19(9-4-2)20-15-13-18(14-16-20)17-28-22-12-8-11-21(27)23(25)24(22)26/h18-24,27H,3-17H2,1-2H3
InChIKeyMIONJFJHJDSIMF-UHFFFAOYSA-N
XLogP6.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol?
The IUPAC name of 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol (CID 138534864) is 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol.
What is the SMILES notation for 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol?
The canonical SMILES for 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol is CCCCCCC(CCC)C1CCC(COC2CCCC(O)C(F)C2F)CC1.
What is the InChIKey of 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol?
The InChIKey is MIONJFJHJDSIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44F2O2/c1-3-5-6-7-10-19(9-4-2)20-15-13-18(14-16-20)17-28-22-12-8-11-21(27)23(25)24(22)26/h18-24,27H,3-17H2,1-2H3.
What are the key properties of 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol?
4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol has a molecular weight of 402.61 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-decan-4-ylcyclohexyl)methoxy]-2,3-difluorocycloheptan-1-ol is sourced from PubChem (CID 138534864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).