(5S)-5-hydroxyhexacos-1-en-3-one

C26H50O2 — CID 162843320

IUPAC(5S)-5-hydroxyhexacos-1-en-3-one
SMILESC=CC(=O)C[C@@H](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/t26-/m0/s1
InChIKeyXSXNKVWUGDIIIL-SANMLTNESA-N
MW394.68 g/mol
LogP8.31
Rot. Bonds23

About (5S)-5-hydroxyhexacos-1-en-3-one

(5S)-5-hydroxyhexacos-1-en-3-one (PubChem CID 162843320) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is (5S)-5-hydroxyhexacos-1-en-3-one.

Molecular Properties

Compound Name(5S)-5-hydroxyhexacos-1-en-3-one
PubChem CID162843320
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name(5S)-5-hydroxyhexacos-1-en-3-one
SMILESC=CC(=O)C[C@@H](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/t26-/m0/s1
InChIKeyXSXNKVWUGDIIIL-SANMLTNESA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxyhexacos-1-en-3-one?
The IUPAC name of (5S)-5-hydroxyhexacos-1-en-3-one (CID 162843320) is (5S)-5-hydroxyhexacos-1-en-3-one.
What is the SMILES notation for (5S)-5-hydroxyhexacos-1-en-3-one?
The canonical SMILES for (5S)-5-hydroxyhexacos-1-en-3-one is C=CC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (5S)-5-hydroxyhexacos-1-en-3-one?
The InChIKey is XSXNKVWUGDIIIL-SANMLTNESA-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/t26-/m0/s1.
What are the key properties of (5S)-5-hydroxyhexacos-1-en-3-one?
(5S)-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 (5S)-5-hydroxyhexacos-1-en-3-one is sourced from PubChem (CID 162843320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).