methyl 4-methoxy-2-methyl-3-oxoheptanoate

C10H18O4 — CID 116728016

IUPACmethyl 4-methoxy-2-methyl-3-oxoheptanoate
SMILESCCCC(OC)C(=O)C(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-6-8(13-3)9(11)7(2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyACELGBSSAKUNOM-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.18
Rot. Bonds6

About methyl 4-methoxy-2-methyl-3-oxoheptanoate

methyl 4-methoxy-2-methyl-3-oxoheptanoate (PubChem CID 116728016) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 4-methoxy-2-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-methyl-3-oxoheptanoate
PubChem CID116728016
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 4-methoxy-2-methyl-3-oxoheptanoate
SMILESCCCC(OC)C(=O)C(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-6-8(13-3)9(11)7(2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyACELGBSSAKUNOM-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methoxypentanoate
CID 30403288
5-methoxy-3-methyloctan-4-one
CID 116708022
5-methoxy-2-methyloctan-4-one
CID 116708189
methyl 2-methoxyheptanoate
CID 87952097
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
methyl 4-ethoxy-2-ethyl-3-oxoheptanoate
CID 116728005
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
3-methoxy-2-oxohexanal
CID 91124811
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
1-cyclobutyl-2-methoxypentan-1-one
CID 116708018
methyl (3S)-3-amino-2-hydroxyhexanoate;hydrochloride
CID 90189651

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-methyl-3-oxoheptanoate?
The IUPAC name of methyl 4-methoxy-2-methyl-3-oxoheptanoate (CID 116728016) is methyl 4-methoxy-2-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 4-methoxy-2-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 4-methoxy-2-methyl-3-oxoheptanoate is CCCC(OC)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 4-methoxy-2-methyl-3-oxoheptanoate?
The InChIKey is ACELGBSSAKUNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-6-8(13-3)9(11)7(2)10(12)14-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4-methoxy-2-methyl-3-oxoheptanoate?
methyl 4-methoxy-2-methyl-3-oxoheptanoate has a molecular weight of 202.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-methyl-3-oxoheptanoate is sourced from PubChem (CID 116728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).