1,5-dihydroxyhexacosan-4-one

C26H52O3 — CID 141328006

IUPAC1,5-dihydroxyhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)CCCO
InChIInChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26(29)23-21-24-27/h25,27-28H,2-24H2,1H3
InChIKeyDYYYXNDUUFMBLB-UHFFFAOYSA-N
MW412.70 g/mol
LogP7.51
Rot. Bonds24

About 1,5-dihydroxyhexacosan-4-one

1,5-dihydroxyhexacosan-4-one (PubChem CID 141328006) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 1,5-dihydroxyhexacosan-4-one.

Molecular Properties

Compound Name1,5-dihydroxyhexacosan-4-one
PubChem CID141328006
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name1,5-dihydroxyhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)CCCO
InChIInChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26(29)23-21-24-27/h25,27-28H,2-24H2,1H3
InChIKeyDYYYXNDUUFMBLB-UHFFFAOYSA-N
XLogP7.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.51
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

(9S)-9-hydroxyhexadecan-8-one
CID 97045447
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
(3R)-1,3-dihydroxyoctan-2-one
CID 46187641
3,8-dihydroxy-1-(pentylamino)octan-2-one
CID 174714877
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
1,8-dihydroxyhexacosan-4-one
CID 141328013
8-chloro-18-hydroxyoctadecan-7-one
CID 54284022
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
3-hydroxydecan-2-one
CID 12524096
2-hydroxyoctadecanoic acid
CID 87724091

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxyhexacosan-4-one?
The IUPAC name of 1,5-dihydroxyhexacosan-4-one (CID 141328006) is 1,5-dihydroxyhexacosan-4-one.
What is the SMILES notation for 1,5-dihydroxyhexacosan-4-one?
The canonical SMILES for 1,5-dihydroxyhexacosan-4-one is CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)CCCO.
What is the InChIKey of 1,5-dihydroxyhexacosan-4-one?
The InChIKey is DYYYXNDUUFMBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26(29)23-21-24-27/h25,27-28H,2-24H2,1H3.
What are the key properties of 1,5-dihydroxyhexacosan-4-one?
1,5-dihydroxyhexacosan-4-one has a molecular weight of 412.70 g/mol, XLogP of 7.51, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxyhexacosan-4-one is sourced from PubChem (CID 141328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).