methyl 3-acetyloxy-2-methyl-6-oxohexanoate

C10H16O5 — CID 24808796

IUPACmethyl 3-acetyloxy-2-methyl-6-oxohexanoate
SMILESCOC(=O)C(C)C(CCC=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-7(10(13)14-3)9(5-4-6-11)15-8(2)12/h6-7,9H,4-5H2,1-3H3
InChIKeyLKCDVKBIWLWYJI-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.71
Rot. Bonds6

About methyl 3-acetyloxy-2-methyl-6-oxohexanoate

methyl 3-acetyloxy-2-methyl-6-oxohexanoate (PubChem CID 24808796) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methyl-6-oxohexanoate
PubChem CID24808796
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 3-acetyloxy-2-methyl-6-oxohexanoate
SMILESCOC(=O)C(C)C(CCC=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-7(10(13)14-3)9(5-4-6-11)15-8(2)12/h6-7,9H,4-5H2,1-3H3
InChIKeyLKCDVKBIWLWYJI-UHFFFAOYSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-acetyloxy-2-methyl-6-oxohexanoate with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl butylmalonate
CID 67244
Diethyl isopentylmalonate
CID 79384
2-(2-Methyl-butyl)-malonic acid diethyl ester
CID 12600621
Ethyl 2-formylhexanoate
CID 12592620
Dibutyl butylpropanedioate
CID 13464422
Isopropyl 3-formylhexanoate
CID 121342885
Malonic acid, hexyl 4-methylpent-2-yl ester
CID 91698775
Adipic acid, 4-methylpent-2-yl propyl ester
CID 91713788
Adipic acid, isobutyl 4-methylpent-2-yl ester
CID 91713843
Adipic acid, butyl 4-methylpent-2-yl ester
CID 91713844
Adipic acid, isobutyl 2-methylpent-3-yl ester
CID 91713845
Adipic acid, butyl 2-methylpent-3-yl ester
CID 91713846

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-methyl-6-oxohexanoate?
The IUPAC name of methyl 3-acetyloxy-2-methyl-6-oxohexanoate (CID 24808796) is methyl 3-acetyloxy-2-methyl-6-oxohexanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methyl-6-oxohexanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methyl-6-oxohexanoate is COC(=O)C(C)C(CCC=O)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methyl-6-oxohexanoate?
The InChIKey is LKCDVKBIWLWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-7(10(13)14-3)9(5-4-6-11)15-8(2)12/h6-7,9H,4-5H2,1-3H3.
What are the key properties of methyl 3-acetyloxy-2-methyl-6-oxohexanoate?
methyl 3-acetyloxy-2-methyl-6-oxohexanoate has a molecular weight of 216.23 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methyl-6-oxohexanoate is sourced from PubChem (CID 24808796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).