2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid

C23H44O6 — CID 23115187

IUPAC2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O
InChIInChI=1S/C23H44O6/c1-2-3-4-5-10-13-16-23(22(28)29,18-20(25)19-24)17-14-11-8-6-7-9-12-15-21(26)27/h20,24-25H,2-19H2,1H3,(H,26,27)(H,28,29)
InChIKeyHRESUOODYUYHRV-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.15
Rot. Bonds21

About 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid

2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid (PubChem CID 23115187) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
PubChem CID23115187
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O
InChIInChI=1S/C23H44O6/c1-2-3-4-5-10-13-16-23(22(28)29,18-20(25)19-24)17-14-11-8-6-7-9-12-15-21(26)27/h20,24-25H,2-19H2,1H3,(H,26,27)(H,28,29)
InChIKeyHRESUOODYUYHRV-UHFFFAOYSA-N
XLogP5.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
decanoic acid;4,4-dimethylpentane-1,2-diol
CID 162197076
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid (CID 23115187) is 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid is CCCCCCCCC(CCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid?
The InChIKey is HRESUOODYUYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-2-3-4-5-10-13-16-23(22(28)29,18-20(25)19-24)17-14-11-8-6-7-9-12-15-21(26)27/h20,24-25H,2-19H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid?
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid has a molecular weight of 416.60 g/mol, XLogP of 5.15, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid is sourced from PubChem (CID 23115187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).