2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H22F6O — CID 89159921

IUPAC2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC/C=C\CC1CC(CC(O)(C(F)(F)F)C(F)(F)F)CCC1C
InChIInChI=1S/C15H22F6O/c1-3-4-5-12-8-11(7-6-10(12)2)9-13(22,14(16,17)18)15(19,20)21/h3-4,10-12,22H,5-9H2,1-2H3/b4-3-
InChIKeyBXALMBQQIJMSNC-ARJAWSKDSA-N
MW332.33 g/mol
LogP5.25
Rot. Bonds4

About 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89159921) has the molecular formula C15H22F6O and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89159921
Molecular FormulaC15H22F6O
Molecular Weight332.33 g/mol
Exact Mass332.16
IUPAC Name2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC/C=C\CC1CC(CC(O)(C(F)(F)F)C(F)(F)F)CCC1C
InChIInChI=1S/C15H22F6O/c1-3-4-5-12-8-11(7-6-10(12)2)9-13(22,14(16,17)18)15(19,20)21/h3-4,10-12,22H,5-9H2,1-2H3/b4-3-
InChIKeyBXALMBQQIJMSNC-ARJAWSKDSA-N
XLogP5.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89159921) is 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C/C=C\CC1CC(CC(O)(C(F)(F)F)C(F)(F)F)CCC1C.
What is the InChIKey of 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BXALMBQQIJMSNC-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H22F6O/c1-3-4-5-12-8-11(7-6-10(12)2)9-13(22,14(16,17)18)15(19,20)21/h3-4,10-12,22H,5-9H2,1-2H3/b4-3-.
What are the key properties of 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 332.33 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-but-2-enyl]-4-methylcyclohexyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89159921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).