2,2-didecylheptanedioic acid

C27H52O4 — CID 123371306

IUPAC2,2-didecylheptanedioic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-13-15-18-22-27(26(30)31,24-20-17-21-25(28)29)23-19-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOEVJJMMXHSLRJR-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.76
Rot. Bonds24

About 2,2-didecylheptanedioic acid

2,2-didecylheptanedioic acid (PubChem CID 123371306) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 2,2-didecylheptanedioic acid.

Molecular Properties

Compound Name2,2-didecylheptanedioic acid
PubChem CID123371306
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name2,2-didecylheptanedioic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-13-15-18-22-27(26(30)31,24-20-17-21-25(28)29)23-19-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOEVJJMMXHSLRJR-UHFFFAOYSA-N
XLogP8.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.76
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

2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-dipentylhexanedioic acid
CID 87342784
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-hexyl-2-propylnonanoic acid
CID 25095857

Frequently Asked Questions

What is the IUPAC name of 2,2-didecylheptanedioic acid?
The IUPAC name of 2,2-didecylheptanedioic acid (CID 123371306) is 2,2-didecylheptanedioic acid.
What is the SMILES notation for 2,2-didecylheptanedioic acid?
The canonical SMILES for 2,2-didecylheptanedioic acid is CCCCCCCCCCC(CCCCCCCCCC)(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-didecylheptanedioic acid?
The InChIKey is OEVJJMMXHSLRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-7-9-11-13-15-18-22-27(26(30)31,24-20-17-21-25(28)29)23-19-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2,2-didecylheptanedioic acid?
2,2-didecylheptanedioic acid has a molecular weight of 440.71 g/mol, XLogP of 8.76, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-didecylheptanedioic acid is sourced from PubChem (CID 123371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).