2,2-di(tetradecanoyl)butanedioic acid

C32H58O6 — CID 175497379

IUPAC2,2-di(tetradecanoyl)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(CC(=O)O)(C(=O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)32(31(37)38,27-30(35)36)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWMWUNFKXGQDULF-UHFFFAOYSA-N
MW538.81 g/mol
LogP9.07
Rot. Bonds29

About 2,2-di(tetradecanoyl)butanedioic acid

2,2-di(tetradecanoyl)butanedioic acid (PubChem CID 175497379) has the molecular formula C32H58O6 and a molecular weight of 538.81 g/mol. Its IUPAC name is 2,2-di(tetradecanoyl)butanedioic acid.

Molecular Properties

Compound Name2,2-di(tetradecanoyl)butanedioic acid
PubChem CID175497379
Molecular FormulaC32H58O6
Molecular Weight538.81 g/mol
Exact Mass538.42
IUPAC Name2,2-di(tetradecanoyl)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)C(CC(=O)O)(C(=O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)32(31(37)38,27-30(35)36)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWMWUNFKXGQDULF-UHFFFAOYSA-N
XLogP9.07
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 59.07
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

2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
3,3-diamino-4-oxononadecanoic acid
CID 118609165
2-amino-2-octanoylbutanedioic acid
CID 154684693
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
CID 88771864
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
3-hexanoyl-2-hydroxyheptadecane-1,2,3-tricarboxylic acid
CID 88541516
henicosane;tetracontanoic acid
CID 175935348
pentakis(decanoic acid);tetradecanoic acid
CID 173200297

Frequently Asked Questions

What is the IUPAC name of 2,2-di(tetradecanoyl)butanedioic acid?
The IUPAC name of 2,2-di(tetradecanoyl)butanedioic acid (CID 175497379) is 2,2-di(tetradecanoyl)butanedioic acid.
What is the SMILES notation for 2,2-di(tetradecanoyl)butanedioic acid?
The canonical SMILES for 2,2-di(tetradecanoyl)butanedioic acid is CCCCCCCCCCCCCC(=O)C(CC(=O)O)(C(=O)O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2,2-di(tetradecanoyl)butanedioic acid?
The InChIKey is WMWUNFKXGQDULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)32(31(37)38,27-30(35)36)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2,2-di(tetradecanoyl)butanedioic acid?
2,2-di(tetradecanoyl)butanedioic acid has a molecular weight of 538.81 g/mol, XLogP of 9.07, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(tetradecanoyl)butanedioic acid is sourced from PubChem (CID 175497379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).