1,2-dihydroxyundecan-3-yl docosanoate

C33H66O4 — CID 54038505

IUPAC1,2-dihydroxyundecan-3-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C(O)CO
InChIInChI=1S/C33H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(36)37-32(31(35)30-34)28-26-24-10-8-6-4-2/h31-32,34-35H,3-30H2,1-2H3
InChIKeyLKQZRYXANGZDNX-UHFFFAOYSA-N
MW526.89 g/mol
LogP9.82
Rot. Bonds30

About 1,2-dihydroxyundecan-3-yl docosanoate

1,2-dihydroxyundecan-3-yl docosanoate (PubChem CID 54038505) has the molecular formula C33H66O4 and a molecular weight of 526.89 g/mol. Its IUPAC name is 1,2-dihydroxyundecan-3-yl docosanoate.

Molecular Properties

Compound Name1,2-dihydroxyundecan-3-yl docosanoate
PubChem CID54038505
Molecular FormulaC33H66O4
Molecular Weight526.89 g/mol
Exact Mass526.50
IUPAC Name1,2-dihydroxyundecan-3-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C(O)CO
InChIInChI=1S/C33H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(36)37-32(31(35)30-34)28-26-24-10-8-6-4-2/h31-32,34-35H,3-30H2,1-2H3
InChIKeyLKQZRYXANGZDNX-UHFFFAOYSA-N
XLogP9.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
2,3-dihydroxypropyl 9,10,11-tri(octanoyloxy)undecanoate
CID 90723912
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
1-hydroxytetradecan-2-yl octanoate
CID 10546211
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyundecan-3-yl docosanoate?
The IUPAC name of 1,2-dihydroxyundecan-3-yl docosanoate (CID 54038505) is 1,2-dihydroxyundecan-3-yl docosanoate.
What is the SMILES notation for 1,2-dihydroxyundecan-3-yl docosanoate?
The canonical SMILES for 1,2-dihydroxyundecan-3-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C(O)CO.
What is the InChIKey of 1,2-dihydroxyundecan-3-yl docosanoate?
The InChIKey is LKQZRYXANGZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-33(36)37-32(31(35)30-34)28-26-24-10-8-6-4-2/h31-32,34-35H,3-30H2,1-2H3.
What are the key properties of 1,2-dihydroxyundecan-3-yl docosanoate?
1,2-dihydroxyundecan-3-yl docosanoate has a molecular weight of 526.89 g/mol, XLogP of 9.82, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyundecan-3-yl docosanoate is sourced from PubChem (CID 54038505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).