2,2-dioctylnonanedioic acid

C25H48O4 — CID 19037211

IUPAC2,2-dioctylnonanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-7-9-12-16-20-25(24(28)29,21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(26)27/h3-22H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLJANYDZKVHJJPE-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.98
Rot. Bonds22

About 2,2-dioctylnonanedioic acid

2,2-dioctylnonanedioic acid (PubChem CID 19037211) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2,2-dioctylnonanedioic acid.

Molecular Properties

Compound Name2,2-dioctylnonanedioic acid
PubChem CID19037211
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2,2-dioctylnonanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-7-9-12-16-20-25(24(28)29,21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(26)27/h3-22H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyLJANYDZKVHJJPE-UHFFFAOYSA-N
XLogP7.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.98
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-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-dioctylnonanedioic acid?
The IUPAC name of 2,2-dioctylnonanedioic acid (CID 19037211) is 2,2-dioctylnonanedioic acid.
What is the SMILES notation for 2,2-dioctylnonanedioic acid?
The canonical SMILES for 2,2-dioctylnonanedioic acid is CCCCCCCCC(CCCCCCCC)(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dioctylnonanedioic acid?
The InChIKey is LJANYDZKVHJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-7-9-12-16-20-25(24(28)29,21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(26)27/h3-22H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2,2-dioctylnonanedioic acid?
2,2-dioctylnonanedioic acid has a molecular weight of 412.66 g/mol, XLogP of 7.98, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctylnonanedioic acid is sourced from PubChem (CID 19037211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).