4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal

C12H20F2O2 — CID 57108830

IUPAC4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal
SMILESCC(C)(C1CCCCO1)C(F)(F)CCC=O
InChIInChI=1S/C12H20F2O2/c1-11(2,10-6-3-4-9-16-10)12(13,14)7-5-8-15/h8,10H,3-7,9H2,1-2H3
InChIKeyIDGIYGTXLVPDJI-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.20
Rot. Bonds5

About 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal

4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal (PubChem CID 57108830) has the molecular formula C12H20F2O2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal.

Molecular Properties

Compound Name4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal
PubChem CID57108830
Molecular FormulaC12H20F2O2
Molecular Weight234.29 g/mol
Exact Mass234.14
IUPAC Name4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal
SMILESCC(C)(C1CCCCO1)C(F)(F)CCC=O
InChIInChI=1S/C12H20F2O2/c1-11(2,10-6-3-4-9-16-10)12(13,14)7-5-8-15/h8,10H,3-7,9H2,1-2H3
InChIKeyIDGIYGTXLVPDJI-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal?
The IUPAC name of 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal (CID 57108830) is 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal.
What is the SMILES notation for 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal?
The canonical SMILES for 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal is CC(C)(C1CCCCO1)C(F)(F)CCC=O.
What is the InChIKey of 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal?
The InChIKey is IDGIYGTXLVPDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2/c1-11(2,10-6-3-4-9-16-10)12(13,14)7-5-8-15/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal?
4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal has a molecular weight of 234.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-methyl-5-(oxan-2-yl)hexanal is sourced from PubChem (CID 57108830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).