3,3-di(tridecyl)pentanedioic acid

C31H60O4 — CID 141126442

IUPAC3,3-di(tridecyl)pentanedioic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC(=O)O)CC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(27-29(32)33,28-30(34)35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyQEZFUHDGBCJNIG-UHFFFAOYSA-N
MW496.82 g/mol
LogP10.32
Rot. Bonds28

About 3,3-di(tridecyl)pentanedioic acid

3,3-di(tridecyl)pentanedioic acid (PubChem CID 141126442) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 3,3-di(tridecyl)pentanedioic acid.

Molecular Properties

Compound Name3,3-di(tridecyl)pentanedioic acid
PubChem CID141126442
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name3,3-di(tridecyl)pentanedioic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC(=O)O)CC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(27-29(32)33,28-30(34)35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyQEZFUHDGBCJNIG-UHFFFAOYSA-N
XLogP10.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylnonanoic acid
CID 5282685
2,2-di(pentadecyl)butanedioic acid
CID 88541002
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-dimethyloctanoic acid
CID 20501381
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3-fluoro-3-pentyloctanoic acid
CID 177137952
3,3-didodecylpentadecanethioic S-acid
CID 140992794
4-(2-oxopropyl)-4-pentylheptane-2,6-dione
CID 19106387
8-hexyl-8-pentylhexadecane
CID 521602
6,6-dipentylpentadecane
CID 152650171

Frequently Asked Questions

What is the IUPAC name of 3,3-di(tridecyl)pentanedioic acid?
The IUPAC name of 3,3-di(tridecyl)pentanedioic acid (CID 141126442) is 3,3-di(tridecyl)pentanedioic acid.
What is the SMILES notation for 3,3-di(tridecyl)pentanedioic acid?
The canonical SMILES for 3,3-di(tridecyl)pentanedioic acid is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3-di(tridecyl)pentanedioic acid?
The InChIKey is QEZFUHDGBCJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(27-29(32)33,28-30(34)35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3,3-di(tridecyl)pentanedioic acid?
3,3-di(tridecyl)pentanedioic acid has a molecular weight of 496.82 g/mol, XLogP of 10.32, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(tridecyl)pentanedioic acid is sourced from PubChem (CID 141126442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).