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

C37H72O6 — CID 90097816

IUPAC2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O
InChIInChI=1S/C37H72O6/c1-2-3-4-5-6-7-8-15-18-21-24-27-30-37(36(42)43,32-34(39)33-38)31-28-25-22-19-16-13-11-9-10-12-14-17-20-23-26-29-35(40)41/h34,38-39H,2-33H2,1H3,(H,40,41)(H,42,43)
InChIKeyFRFFPLBIHKDZKI-UHFFFAOYSA-N
MW612.98 g/mol
LogP10.61
Rot. Bonds35

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

2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid (PubChem CID 90097816) has the molecular formula C37H72O6 and a molecular weight of 612.98 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
PubChem CID90097816
Molecular FormulaC37H72O6
Molecular Weight612.98 g/mol
Exact Mass612.53
IUPAC Name2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O
InChIInChI=1S/C37H72O6/c1-2-3-4-5-6-7-8-15-18-21-24-27-30-37(36(42)43,32-34(39)33-38)31-28-25-22-19-16-13-11-9-10-12-14-17-20-23-26-29-35(40)41/h34,38-39H,2-33H2,1H3,(H,40,41)(H,42,43)
InChIKeyFRFFPLBIHKDZKI-UHFFFAOYSA-N
XLogP10.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.98
LogP ≤ 510.61
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-octyldodecanedioic acid
CID 23115187
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
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
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
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-tetradecylicosanedioic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid (CID 90097816) is 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid?
The InChIKey is FRFFPLBIHKDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O6/c1-2-3-4-5-6-7-8-15-18-21-24-27-30-37(36(42)43,32-34(39)33-38)31-28-25-22-19-16-13-11-9-10-12-14-17-20-23-26-29-35(40)41/h34,38-39H,2-33H2,1H3,(H,40,41)(H,42,43).
What are the key properties of 2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid?
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid has a molecular weight of 612.98 g/mol, XLogP of 10.61, 35 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-tetradecylicosanedioic acid is sourced from PubChem (CID 90097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).