7-acetyl-2,2,12,12-tetramethyltridecanedioic acid

C19H34O5 — CID 59125155

IUPAC7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
SMILESCC(=O)C(CCCCC(C)(C)C(=O)O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H34O5/c1-14(20)15(10-6-8-12-18(2,3)16(21)22)11-7-9-13-19(4,5)17(23)24/h15H,6-13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyYWGSJMWUFYAFQE-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.53
Rot. Bonds13

About 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid

7-acetyl-2,2,12,12-tetramethyltridecanedioic acid (PubChem CID 59125155) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid.

Molecular Properties

Compound Name7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
PubChem CID59125155
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
SMILESCC(=O)C(CCCCC(C)(C)C(=O)O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H34O5/c1-14(20)15(10-6-8-12-18(2,3)16(21)22)11-7-9-13-19(4,5)17(23)24/h15H,6-13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyYWGSJMWUFYAFQE-UHFFFAOYSA-N
XLogP4.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-acetyl-2,2,12,12-tetramethyltridecanedioic 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

7-tert-butyl-2,2-dimethyloctanedioic acid
CID 87586628
8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid
CID 88813513
10-hydroxy-3-(7-hydroxy-6,6-dimethylheptyl)-9,9-dimethyldecan-2-one
CID 59125140
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
7-methoxy-2,2-dimethylundecanoic acid
CID 88582161
2,2-dimethyl-6-oxoheptanoic acid
CID 3083567
2,2-dimethyldocosanoic acid
CID 23471202
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
2,2,12,12-tetramethyl-6,8-bis(sulfanyl)tridecanedioic acid
CID 141083456
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2,2-dimethylicosanedioic acid
CID 87760954

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid?
The IUPAC name of 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid (CID 59125155) is 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid.
What is the SMILES notation for 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid?
The canonical SMILES for 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid is CC(=O)C(CCCCC(C)(C)C(=O)O)CCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid?
The InChIKey is YWGSJMWUFYAFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-14(20)15(10-6-8-12-18(2,3)16(21)22)11-7-9-13-19(4,5)17(23)24/h15H,6-13H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid?
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid has a molecular weight of 342.48 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2,2,12,12-tetramethyltridecanedioic acid is sourced from PubChem (CID 59125155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).