2,2-diacetylhexadecanedioic acid

C20H34O6 — CID 141134665

IUPAC2,2-diacetylhexadecanedioic acid
SMILESCC(=O)C(CCCCCCCCCCCCCC(=O)O)(C(C)=O)C(=O)O
InChIInChI=1S/C20H34O6/c1-16(21)20(17(2)22,19(25)26)15-13-11-9-7-5-3-4-6-8-10-12-14-18(23)24/h3-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMZKDDJLMCHVFTN-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.39
Rot. Bonds17

About 2,2-diacetylhexadecanedioic acid

2,2-diacetylhexadecanedioic acid (PubChem CID 141134665) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2,2-diacetylhexadecanedioic acid.

Molecular Properties

Compound Name2,2-diacetylhexadecanedioic acid
PubChem CID141134665
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name2,2-diacetylhexadecanedioic acid
SMILESCC(=O)C(CCCCCCCCCCCCCC(=O)O)(C(C)=O)C(=O)O
InChIInChI=1S/C20H34O6/c1-16(21)20(17(2)22,19(25)26)15-13-11-9-7-5-3-4-6-8-10-12-14-18(23)24/h3-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMZKDDJLMCHVFTN-UHFFFAOYSA-N
XLogP4.39
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octane-1,1,1,8-tetracarboxylic acid
CID 18521141
14-hydroxy-14-methylpentadecanoic acid
CID 548142
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
methanol;tridecanedioic acid
CID 175511493

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetylhexadecanedioic acid?
The IUPAC name of 2,2-diacetylhexadecanedioic acid (CID 141134665) is 2,2-diacetylhexadecanedioic acid.
What is the SMILES notation for 2,2-diacetylhexadecanedioic acid?
The canonical SMILES for 2,2-diacetylhexadecanedioic acid is CC(=O)C(CCCCCCCCCCCCCC(=O)O)(C(C)=O)C(=O)O.
What is the InChIKey of 2,2-diacetylhexadecanedioic acid?
The InChIKey is MZKDDJLMCHVFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-16(21)20(17(2)22,19(25)26)15-13-11-9-7-5-3-4-6-8-10-12-14-18(23)24/h3-15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2,2-diacetylhexadecanedioic acid?
2,2-diacetylhexadecanedioic acid has a molecular weight of 370.49 g/mol, XLogP of 4.39, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetylhexadecanedioic acid is sourced from PubChem (CID 141134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).