4,4-difluoro-3-methyloct-1-en-3-ol

C9H16F2O — CID 54329780

IUPAC4,4-difluoro-3-methyloct-1-en-3-ol
SMILESC=CC(C)(O)C(F)(F)CCCC
InChIInChI=1S/C9H16F2O/c1-4-6-7-9(10,11)8(3,12)5-2/h5,12H,2,4,6-7H2,1,3H3
InChIKeyWTRNOJBKLVPXSC-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.75
Rot. Bonds5

About 4,4-difluoro-3-methyloct-1-en-3-ol

4,4-difluoro-3-methyloct-1-en-3-ol (PubChem CID 54329780) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 4,4-difluoro-3-methyloct-1-en-3-ol.

Molecular Properties

Compound Name4,4-difluoro-3-methyloct-1-en-3-ol
PubChem CID54329780
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name4,4-difluoro-3-methyloct-1-en-3-ol
SMILESC=CC(C)(O)C(F)(F)CCCC
InChIInChI=1S/C9H16F2O/c1-4-6-7-9(10,11)8(3,12)5-2/h5,12H,2,4,6-7H2,1,3H3
InChIKeyWTRNOJBKLVPXSC-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.75
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 4,4-difluoro-3-methyloct-1-en-3-ol?
The IUPAC name of 4,4-difluoro-3-methyloct-1-en-3-ol (CID 54329780) is 4,4-difluoro-3-methyloct-1-en-3-ol.
What is the SMILES notation for 4,4-difluoro-3-methyloct-1-en-3-ol?
The canonical SMILES for 4,4-difluoro-3-methyloct-1-en-3-ol is C=CC(C)(O)C(F)(F)CCCC.
What is the InChIKey of 4,4-difluoro-3-methyloct-1-en-3-ol?
The InChIKey is WTRNOJBKLVPXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-4-6-7-9(10,11)8(3,12)5-2/h5,12H,2,4,6-7H2,1,3H3.
What are the key properties of 4,4-difluoro-3-methyloct-1-en-3-ol?
4,4-difluoro-3-methyloct-1-en-3-ol has a molecular weight of 178.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyloct-1-en-3-ol is sourced from PubChem (CID 54329780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).