[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate

C37H74O5 — CID 162985486

IUPAC[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)OC[C@H](O)CO
InChIInChI=1S/C37H74O5/c38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)42-35-36(40)34-39/h36,38-40H,1-35H2/t36-/m1/s1
InChIKeyBKJVDCCZPDXPRB-PSXMRANNSA-N
MW598.99 g/mol
LogP10.36
Rot. Bonds36

About [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate

[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate (PubChem CID 162985486) has the molecular formula C37H74O5 and a molecular weight of 598.99 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
PubChem CID162985486
Molecular FormulaC37H74O5
Molecular Weight598.99 g/mol
Exact Mass598.55
IUPAC Name[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)OC[C@H](O)CO
InChIInChI=1S/C37H74O5/c38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)42-35-36(40)34-39/h36,38-40H,1-35H2/t36-/m1/s1
InChIKeyBKJVDCCZPDXPRB-PSXMRANNSA-N
XLogP10.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413
2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
CID 87511702
2,3-dihydroxypropyl 10,11-dihydroxyundecanoate
CID 18431994
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate (CID 162985486) is [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate?
The InChIKey is BKJVDCCZPDXPRB-PSXMRANNSA-N. The full InChI is InChI=1S/C37H74O5/c38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)42-35-36(40)34-39/h36,38-40H,1-35H2/t36-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate?
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate has a molecular weight of 598.99 g/mol, XLogP of 10.36, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate is sourced from PubChem (CID 162985486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).