dioctadecanoyl 2-hydroxybutanedioate

C40H74O7 — CID 57481136

IUPACdioctadecanoyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)46-39(44)35-36(41)40(45)47-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,41H,3-35H2,1-2H3
InChIKeyQCAVRAPOPKDRGU-UHFFFAOYSA-N
MW667.03 g/mol
LogP11.40
Rot. Bonds35

About dioctadecanoyl 2-hydroxybutanedioate

dioctadecanoyl 2-hydroxybutanedioate (PubChem CID 57481136) has the molecular formula C40H74O7 and a molecular weight of 667.03 g/mol. Its IUPAC name is dioctadecanoyl 2-hydroxybutanedioate.

Molecular Properties

Compound Namedioctadecanoyl 2-hydroxybutanedioate
PubChem CID57481136
Molecular FormulaC40H74O7
Molecular Weight667.03 g/mol
Exact Mass666.54
IUPAC Namedioctadecanoyl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)46-39(44)35-36(41)40(45)47-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,41H,3-35H2,1-2H3
InChIKeyQCAVRAPOPKDRGU-UHFFFAOYSA-N
XLogP11.40
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.03
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
1-O-(2,3-dihydroxypropyl) 4-O-octadecanoyl 2-hydroxybutanedioate
CID 87098314
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
dodecanoyl 3-hydroxytetradecanoate
CID 175532519

Frequently Asked Questions

What is the IUPAC name of dioctadecanoyl 2-hydroxybutanedioate?
The IUPAC name of dioctadecanoyl 2-hydroxybutanedioate (CID 57481136) is dioctadecanoyl 2-hydroxybutanedioate.
What is the SMILES notation for dioctadecanoyl 2-hydroxybutanedioate?
The canonical SMILES for dioctadecanoyl 2-hydroxybutanedioate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)C(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecanoyl 2-hydroxybutanedioate?
The InChIKey is QCAVRAPOPKDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)46-39(44)35-36(41)40(45)47-38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,41H,3-35H2,1-2H3.
What are the key properties of dioctadecanoyl 2-hydroxybutanedioate?
dioctadecanoyl 2-hydroxybutanedioate has a molecular weight of 667.03 g/mol, XLogP of 11.40, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecanoyl 2-hydroxybutanedioate is sourced from PubChem (CID 57481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).