methyl 7,8-dioxooctanoate

C9H14O4 — CID 155039399

IUPACmethyl 7,8-dioxooctanoate
SMILESCOC(=O)CCCCCC(=O)C=O
InChIInChI=1S/C9H14O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h7H,2-6H2,1H3
InChIKeyCZHXMFGUAWVKJP-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.88
Rot. Bonds7

About methyl 7,8-dioxooctanoate

methyl 7,8-dioxooctanoate (PubChem CID 155039399) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 7,8-dioxooctanoate.

Molecular Properties

Compound Namemethyl 7,8-dioxooctanoate
PubChem CID155039399
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 7,8-dioxooctanoate
SMILESCOC(=O)CCCCCC(=O)C=O
InChIInChI=1S/C9H14O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h7H,2-6H2,1H3
InChIKeyCZHXMFGUAWVKJP-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7,8-dioxooctanoate 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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dioxooctanoate?
The IUPAC name of methyl 7,8-dioxooctanoate (CID 155039399) is methyl 7,8-dioxooctanoate.
What is the SMILES notation for methyl 7,8-dioxooctanoate?
The canonical SMILES for methyl 7,8-dioxooctanoate is COC(=O)CCCCCC(=O)C=O.
What is the InChIKey of methyl 7,8-dioxooctanoate?
The InChIKey is CZHXMFGUAWVKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)6-4-2-3-5-8(11)7-10/h7H,2-6H2,1H3.
What are the key properties of methyl 7,8-dioxooctanoate?
methyl 7,8-dioxooctanoate has a molecular weight of 186.21 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dioxooctanoate is sourced from PubChem (CID 155039399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).