methyl 13-acetyloxy-9,12-dioxotridecanoate

C16H26O6 — CID 21452767

IUPACmethyl 13-acetyloxy-9,12-dioxotridecanoate
SMILESCOC(=O)CCCCCCCC(=O)CCC(=O)COC(C)=O
InChIInChI=1S/C16H26O6/c1-13(17)22-12-15(19)11-10-14(18)8-6-4-3-5-7-9-16(20)21-2/h3-12H2,1-2H3
InChIKeyHZSGJQUPZIZMFJ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.37
Rot. Bonds13

About methyl 13-acetyloxy-9,12-dioxotridecanoate

methyl 13-acetyloxy-9,12-dioxotridecanoate (PubChem CID 21452767) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 13-acetyloxy-9,12-dioxotridecanoate.

Molecular Properties

Compound Namemethyl 13-acetyloxy-9,12-dioxotridecanoate
PubChem CID21452767
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl 13-acetyloxy-9,12-dioxotridecanoate
SMILESCOC(=O)CCCCCCCC(=O)CCC(=O)COC(C)=O
InChIInChI=1S/C16H26O6/c1-13(17)22-12-15(19)11-10-14(18)8-6-4-3-5-7-9-16(20)21-2/h3-12H2,1-2H3
InChIKeyHZSGJQUPZIZMFJ-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 13-acetyloxy-9,12-dioxotridecanoate 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

dimethyl 9-oxooctadecanedioate
CID 544455
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 8-oxotridecanoate
CID 14454473
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
methyl 7-oxoicosanoate
CID 86186885
methyl 8-amino-7-oxooctanoate
CID 23251276
methyl 6-oxoicosanoate
CID 57100590
methyl 10-aminodecanoate
CID 10655700
methyl 7-amino-6-oxoheptanoate
CID 86034752
methyl 6-oxoundecanoate
CID 12920411

Frequently Asked Questions

What is the IUPAC name of methyl 13-acetyloxy-9,12-dioxotridecanoate?
The IUPAC name of methyl 13-acetyloxy-9,12-dioxotridecanoate (CID 21452767) is methyl 13-acetyloxy-9,12-dioxotridecanoate.
What is the SMILES notation for methyl 13-acetyloxy-9,12-dioxotridecanoate?
The canonical SMILES for methyl 13-acetyloxy-9,12-dioxotridecanoate is COC(=O)CCCCCCCC(=O)CCC(=O)COC(C)=O.
What is the InChIKey of methyl 13-acetyloxy-9,12-dioxotridecanoate?
The InChIKey is HZSGJQUPZIZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-13(17)22-12-15(19)11-10-14(18)8-6-4-3-5-7-9-16(20)21-2/h3-12H2,1-2H3.
What are the key properties of methyl 13-acetyloxy-9,12-dioxotridecanoate?
methyl 13-acetyloxy-9,12-dioxotridecanoate has a molecular weight of 314.38 g/mol, XLogP of 2.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-acetyloxy-9,12-dioxotridecanoate is sourced from PubChem (CID 21452767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).