methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate

C10H16F2O4 — CID 15828585

IUPACmethyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate
SMILESCOC(=O)C(OC)C(F)(F)C(=O)CC(C)C
InChIInChI=1S/C10H16F2O4/c1-6(2)5-7(13)10(11,12)8(15-3)9(14)16-4/h6,8H,5H2,1-4H3
InChIKeyYJRPDDOCMAJWDO-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.42
Rot. Bonds6

About methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate

methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate (PubChem CID 15828585) has the molecular formula C10H16F2O4 and a molecular weight of 238.23 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate
PubChem CID15828585
Molecular FormulaC10H16F2O4
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Namemethyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate
SMILESCOC(=O)C(OC)C(F)(F)C(=O)CC(C)C
InChIInChI=1S/C10H16F2O4/c1-6(2)5-7(13)10(11,12)8(15-3)9(14)16-4/h6,8H,5H2,1-4H3
InChIKeyYJRPDDOCMAJWDO-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate?
The IUPAC name of methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate (CID 15828585) is methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate?
The canonical SMILES for methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate is COC(=O)C(OC)C(F)(F)C(=O)CC(C)C.
What is the InChIKey of methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate?
The InChIKey is YJRPDDOCMAJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4/c1-6(2)5-7(13)10(11,12)8(15-3)9(14)16-4/h6,8H,5H2,1-4H3.
What are the key properties of methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate?
methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate has a molecular weight of 238.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methoxy-6-methyl-4-oxoheptanoate is sourced from PubChem (CID 15828585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).