5-hydroxyhexacos-1-en-3-one

C26H50O2 — CID 10430764

IUPAC5-hydroxyhexacos-1-en-3-one
SMILESC=CC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25(27)4-2/h4,26,28H,2-3,5-24H2,1H3
InChIKeyXSXNKVWUGDIIIL-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.31
Rot. Bonds23

About 5-hydroxyhexacos-1-en-3-one

5-hydroxyhexacos-1-en-3-one (PubChem CID 10430764) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 5-hydroxyhexacos-1-en-3-one.

Molecular Properties

Compound Name5-hydroxyhexacos-1-en-3-one
PubChem CID10430764
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name5-hydroxyhexacos-1-en-3-one
SMILESC=CC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25(27)4-2/h4,26,28H,2-3,5-24H2,1H3
InChIKeyXSXNKVWUGDIIIL-UHFFFAOYSA-N
XLogP8.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctanoic acid
CID 159718411
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
11-hydroxynonadecan-9-one
CID 100944351
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
potassium 3-hydroxydodecanoate
CID 171061524
6-hydroxypentacosan-8-one
CID 131751819
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
3-hydroxyheptadecanal
CID 15268158
(5S)-5-hydroxydecan-3-one
CID 102362310
(3S)-3-hydroxyoctanoate
CID 86308677

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexacos-1-en-3-one?
The IUPAC name of 5-hydroxyhexacos-1-en-3-one (CID 10430764) is 5-hydroxyhexacos-1-en-3-one.
What is the SMILES notation for 5-hydroxyhexacos-1-en-3-one?
The canonical SMILES for 5-hydroxyhexacos-1-en-3-one is C=CC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-hydroxyhexacos-1-en-3-one?
The InChIKey is XSXNKVWUGDIIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25(27)4-2/h4,26,28H,2-3,5-24H2,1H3.
What are the key properties of 5-hydroxyhexacos-1-en-3-one?
5-hydroxyhexacos-1-en-3-one has a molecular weight of 394.68 g/mol, XLogP of 8.31, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexacos-1-en-3-one is sourced from PubChem (CID 10430764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).