2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C39H66O20 — CID 154824287

IUPAC2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O)COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H66O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(46)59-30(26-55-22-28(40)24-57-34(47)20-38(53,36(49)50)18-31(42)43)27-56-23-29(41)25-58-35(48)21-39(54,37(51)52)19-32(44)45/h28-30,40-41,53-54H,2-27H2,1H3,(H,42,43)(H,44,45)(H,49,50)(H,51,52)
InChIKeyDOPQCZZHSWYNBY-UHFFFAOYSA-N
MW854.94 g/mol
LogP2.36
Rot. Bonds39

About 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 154824287) has the molecular formula C39H66O20 and a molecular weight of 854.94 g/mol. Its IUPAC name is 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID154824287
Molecular FormulaC39H66O20
Molecular Weight854.94 g/mol
Exact Mass854.41
IUPAC Name2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O)COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H66O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(46)59-30(26-55-22-28(40)24-57-34(47)20-38(53,36(49)50)18-31(42)43)27-56-23-29(41)25-58-35(48)21-39(54,37(51)52)19-32(44)45/h28-30,40-41,53-54H,2-27H2,1H3,(H,42,43)(H,44,45)(H,49,50)(H,51,52)
InChIKeyDOPQCZZHSWYNBY-UHFFFAOYSA-N
XLogP2.36
TPSA327.48 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 52.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 154824287) is 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCCC(=O)OC(COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O)COCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is DOPQCZZHSWYNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(46)59-30(26-55-22-28(40)24-57-34(47)20-38(53,36(49)50)18-31(42)43)27-56-23-29(41)25-58-35(48)21-39(54,37(51)52)19-32(44)45/h28-30,40-41,53-54H,2-27H2,1H3,(H,42,43)(H,44,45)(H,49,50)(H,51,52).
What are the key properties of 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 854.94 g/mol, XLogP of 2.36, 39 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[3-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 154824287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).