3-methoxy-4,4-dimethyl-5-oxoheptanoic acid

C10H18O4 — CID 22966975

IUPAC3-methoxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)C(CC(=O)O)OC
InChIInChI=1S/C10H18O4/c1-5-7(11)10(2,3)8(14-4)6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyQRQXWEVDFJZFIG-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds6

About 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid

3-methoxy-4,4-dimethyl-5-oxoheptanoic acid (PubChem CID 22966975) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name3-methoxy-4,4-dimethyl-5-oxoheptanoic acid
PubChem CID22966975
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-methoxy-4,4-dimethyl-5-oxoheptanoic acid
SMILESCCC(=O)C(C)(C)C(CC(=O)O)OC
InChIInChI=1S/C10H18O4/c1-5-7(11)10(2,3)8(14-4)6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyQRQXWEVDFJZFIG-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetyl-4-methylheptanedioic acid
CID 407651
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
(3s)-3-(Tert-butyl-dimethyl-silanyloxy)-4,4-dimethyl-5-oxo-heptanoic acid
CID 9966179
2-(3,3-Dimethyloxan-2-yl)acetic acid
CID 138040312
1-(Ethoxymethyl)-4-oxocyclohexane-1-carboxylic acid
CID 165658789
2,2,6,6-Tetramethyl-3,5-dioxoheptanoic acid
CID 17774827
2-Methyl-2-(3-oxooctyl)propanedioic acid
CID 174958911
trans-(1R,3S)-1-ethoxycarbonyl-3-fluoro-4-oxocyclohexane-1-carboxylic acid
CID 140043599
5-Oxoheptanoic acid, 4,4-dimethyl-
CID 545902
cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate
CID 11321581
Methyl 3-hydroxy-5-oxononanoate
CID 101496570
Diethyl 2,4,6-trioxoheptanedicarboxylic
CID 129772154

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid (CID 22966975) is 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid is CCC(=O)C(C)(C)C(CC(=O)O)OC.
What is the InChIKey of 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid?
The InChIKey is QRQXWEVDFJZFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-7(11)10(2,3)8(14-4)6-9(12)13/h8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid?
3-methoxy-4,4-dimethyl-5-oxoheptanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 22966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).