5-methoxy-6,6-dimethyl-4-oxoheptanoic acid

C10H18O4 — CID 116728081

IUPAC5-methoxy-6,6-dimethyl-4-oxoheptanoic acid
SMILESCOC(C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)9(14-4)7(11)5-6-8(12)13/h9H,5-6H2,1-4H3,(H,12,13)
InChIKeyLVYNBOGFBKHEHQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds5

About 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid

5-methoxy-6,6-dimethyl-4-oxoheptanoic acid (PubChem CID 116728081) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name5-methoxy-6,6-dimethyl-4-oxoheptanoic acid
PubChem CID116728081
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name5-methoxy-6,6-dimethyl-4-oxoheptanoic acid
SMILESCOC(C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H18O4/c1-10(2,3)9(14-4)7(11)5-6-8(12)13/h9H,5-6H2,1-4H3,(H,12,13)
InChIKeyLVYNBOGFBKHEHQ-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

6-ethyl-3-methoxy-2,2-dimethyloctan-4-one
CID 116709581
1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one
CID 116709725
2-methoxy-3,3-dimethylbutanamide
CID 87392254
4-methoxy-5,5-dimethylhex-1-en-3-one
CID 116709713
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
CID 103035435
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
5-methyl-4-oxoheptanoic acid
CID 21365481
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
5-cyano-6-methoxy-4,6-dioxohexanoic acid
CID 14913968
azane;butanedioic acid;methanol
CID 131741728
bis(butanedioic acid);carbonic acid
CID 159577506

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid?
The IUPAC name of 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid (CID 116728081) is 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid.
What is the SMILES notation for 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid?
The canonical SMILES for 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid is COC(C(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid?
The InChIKey is LVYNBOGFBKHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,3)9(14-4)7(11)5-6-8(12)13/h9H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid?
5-methoxy-6,6-dimethyl-4-oxoheptanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6,6-dimethyl-4-oxoheptanoic acid is sourced from PubChem (CID 116728081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).