13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione

C27H52O5 — CID 90924429

IUPAC13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-24(29)27(32,26(31)23-28)25(30)22-20-18-16-14-12-10-8-6-4-2/h26,28,31-32H,3-23H2,1-2H3/t26-/m0/s1
InChIKeyUPEPLTJOBCFTDO-SANMLTNESA-N
MW456.71 g/mol
LogP6.05
Rot. Bonds24

About 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione

13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione (PubChem CID 90924429) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione.

Molecular Properties

Compound Name13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
PubChem CID90924429
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
SMILESCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-24(29)27(32,26(31)23-28)25(30)22-20-18-16-14-12-10-8-6-4-2/h26,28,31-32H,3-23H2,1-2H3/t26-/m0/s1
InChIKeyUPEPLTJOBCFTDO-SANMLTNESA-N
XLogP6.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
CID 23710179
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383

Frequently Asked Questions

What is the IUPAC name of 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione?
The IUPAC name of 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione (CID 90924429) is 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione.
What is the SMILES notation for 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione?
The canonical SMILES for 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione is CCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCC)[C@@H](O)CO.
What is the InChIKey of 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione?
The InChIKey is UPEPLTJOBCFTDO-SANMLTNESA-N. The full InChI is InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-24(29)27(32,26(31)23-28)25(30)22-20-18-16-14-12-10-8-6-4-2/h26,28,31-32H,3-23H2,1-2H3/t26-/m0/s1.
What are the key properties of 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione?
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione has a molecular weight of 456.71 g/mol, XLogP of 6.05, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione is sourced from PubChem (CID 90924429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).