1,2-dihydroxyhexacosan-4-one;hydrate

C26H54O4 — CID 141328016

IUPAC1,2-dihydroxyhexacosan-4-one;hydrate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CO.O
InChIInChI=1S/C26H52O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)23-26(29)24-27;/h26-27,29H,2-24H2,1H3;1H2
InChIKeyYBGWRSDVCIWRND-UHFFFAOYSA-N
MW430.71 g/mol
LogP6.69
Rot. Bonds24

About 1,2-dihydroxyhexacosan-4-one;hydrate

1,2-dihydroxyhexacosan-4-one;hydrate (PubChem CID 141328016) has the molecular formula C26H54O4 and a molecular weight of 430.71 g/mol. Its IUPAC name is 1,2-dihydroxyhexacosan-4-one;hydrate.

Molecular Properties

Compound Name1,2-dihydroxyhexacosan-4-one;hydrate
PubChem CID141328016
Molecular FormulaC26H54O4
Molecular Weight430.71 g/mol
Exact Mass430.40
IUPAC Name1,2-dihydroxyhexacosan-4-one;hydrate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CO.O
InChIInChI=1S/C26H52O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)23-26(29)24-27;/h26-27,29H,2-24H2,1H3;1H2
InChIKeyYBGWRSDVCIWRND-UHFFFAOYSA-N
XLogP6.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-hydroxynonadecan-9-one
CID 100944351
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
4-hydroxytricosan-6-one
CID 131751829
6-hydroxypentacosan-8-one
CID 131751819
2-hydroxyundecan-4-one
CID 57218315
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751
tris(hexadecanoic acid);tris(propane-1,2,3-triol)
CID 175853786

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyhexacosan-4-one;hydrate?
The IUPAC name of 1,2-dihydroxyhexacosan-4-one;hydrate (CID 141328016) is 1,2-dihydroxyhexacosan-4-one;hydrate.
What is the SMILES notation for 1,2-dihydroxyhexacosan-4-one;hydrate?
The canonical SMILES for 1,2-dihydroxyhexacosan-4-one;hydrate is CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CO.O.
What is the InChIKey of 1,2-dihydroxyhexacosan-4-one;hydrate?
The InChIKey is YBGWRSDVCIWRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)23-26(29)24-27;/h26-27,29H,2-24H2,1H3;1H2.
What are the key properties of 1,2-dihydroxyhexacosan-4-one;hydrate?
1,2-dihydroxyhexacosan-4-one;hydrate has a molecular weight of 430.71 g/mol, XLogP of 6.69, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyhexacosan-4-one;hydrate is sourced from PubChem (CID 141328016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).