2,2-di(tridecyl)dodecanedioic acid

C38H74O4 — CID 88920824

IUPAC2,2-di(tridecyl)dodecanedioic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-38(37(41)42,35-31-27-23-19-20-24-28-32-36(39)40)34-30-26-22-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyDIYWMZVPCWOPSP-UHFFFAOYSA-N
MW595.01 g/mol
LogP13.06
Rot. Bonds35

About 2,2-di(tridecyl)dodecanedioic acid

2,2-di(tridecyl)dodecanedioic acid (PubChem CID 88920824) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2,2-di(tridecyl)dodecanedioic acid.

Molecular Properties

Compound Name2,2-di(tridecyl)dodecanedioic acid
PubChem CID88920824
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2,2-di(tridecyl)dodecanedioic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-38(37(41)42,35-31-27-23-19-20-24-28-32-36(39)40)34-30-26-22-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyDIYWMZVPCWOPSP-UHFFFAOYSA-N
XLogP13.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 513.06
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-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
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-di(tridecyl)dodecanedioic acid?
The IUPAC name of 2,2-di(tridecyl)dodecanedioic acid (CID 88920824) is 2,2-di(tridecyl)dodecanedioic acid.
What is the SMILES notation for 2,2-di(tridecyl)dodecanedioic acid?
The canonical SMILES for 2,2-di(tridecyl)dodecanedioic acid is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-di(tridecyl)dodecanedioic acid?
The InChIKey is DIYWMZVPCWOPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-38(37(41)42,35-31-27-23-19-20-24-28-32-36(39)40)34-30-26-22-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2,2-di(tridecyl)dodecanedioic acid?
2,2-di(tridecyl)dodecanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 13.06, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(tridecyl)dodecanedioic acid is sourced from PubChem (CID 88920824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).