2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid

C17H30O4 — CID 59356091

IUPAC2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
SMILESCC(=O)C(C)(C)CCCC(=O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C17H30O4/c1-13(18)16(2,3)12-8-10-14(19)9-6-7-11-17(4,5)15(20)21/h6-12H2,1-5H3,(H,20,21)
InChIKeyJQSWQVBNYRSRSU-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.01
Rot. Bonds11

About 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid

2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid (PubChem CID 59356091) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid.

Molecular Properties

Compound Name2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
PubChem CID59356091
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
SMILESCC(=O)C(C)(C)CCCC(=O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C17H30O4/c1-13(18)16(2,3)12-8-10-14(19)9-6-7-11-17(4,5)15(20)21/h6-12H2,1-5H3,(H,20,21)
InChIKeyJQSWQVBNYRSRSU-UHFFFAOYSA-N
XLogP4.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3083567
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid
CID 11645559
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
2,2-dimethyldocosanoic acid
CID 23471202
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
8-chloro-2,2-dimethyloctanoic acid
CID 88681870

Frequently Asked Questions

What is the IUPAC name of 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid?
The IUPAC name of 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid (CID 59356091) is 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid.
What is the SMILES notation for 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid?
The canonical SMILES for 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid is CC(=O)C(C)(C)CCCC(=O)CCCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid?
The InChIKey is JQSWQVBNYRSRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-13(18)16(2,3)12-8-10-14(19)9-6-7-11-17(4,5)15(20)21/h6-12H2,1-5H3,(H,20,21).
What are the key properties of 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid?
2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid is sourced from PubChem (CID 59356091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).