9-methoxy-8,8-dimethyl-9-oxononanoic acid

C12H22O4 — CID 156679792

IUPAC9-methoxy-8,8-dimethyl-9-oxononanoic acid
SMILESCOC(=O)C(C)(C)CCCCCCC(=O)O
InChIInChI=1S/C12H22O4/c1-12(2,11(15)16-3)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyYPPGCJONWKQWDD-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.61
Rot. Bonds8

About 9-methoxy-8,8-dimethyl-9-oxononanoic acid

9-methoxy-8,8-dimethyl-9-oxononanoic acid (PubChem CID 156679792) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 9-methoxy-8,8-dimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name9-methoxy-8,8-dimethyl-9-oxononanoic acid
PubChem CID156679792
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name9-methoxy-8,8-dimethyl-9-oxononanoic acid
SMILESCOC(=O)C(C)(C)CCCCCCC(=O)O
InChIInChI=1S/C12H22O4/c1-12(2,11(15)16-3)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyYPPGCJONWKQWDD-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-methoxy-8,8-dimethyl-9-oxononanoic acid 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

2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2-dimethylhexanedioate
CID 28400
5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
CID 86016551
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2-dimethylheptanoic acid
CID 18752762
13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
CID 89462587
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
14-hydroxy-14-methylpentadecanoic acid
CID 548142
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-8,8-dimethyl-9-oxononanoic acid?
The IUPAC name of 9-methoxy-8,8-dimethyl-9-oxononanoic acid (CID 156679792) is 9-methoxy-8,8-dimethyl-9-oxononanoic acid.
What is the SMILES notation for 9-methoxy-8,8-dimethyl-9-oxononanoic acid?
The canonical SMILES for 9-methoxy-8,8-dimethyl-9-oxononanoic acid is COC(=O)C(C)(C)CCCCCCC(=O)O.
What is the InChIKey of 9-methoxy-8,8-dimethyl-9-oxononanoic acid?
The InChIKey is YPPGCJONWKQWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2,11(15)16-3)9-7-5-4-6-8-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 9-methoxy-8,8-dimethyl-9-oxononanoic acid?
9-methoxy-8,8-dimethyl-9-oxononanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-8,8-dimethyl-9-oxononanoic acid is sourced from PubChem (CID 156679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).