3-hydroxyhenicosan-6-one

C21H42O2 — CID 161363871

IUPAC3-hydroxyhenicosan-6-one
SMILESCCCCCCCCCCCCCCCC(=O)CCC(O)CC
InChIInChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)19-18-20(22)4-2/h20,22H,3-19H2,1-2H3
InChIKeyVPNZDYVPLAWYGC-UHFFFAOYSA-N
MW326.56 g/mol
LogP6.59
Rot. Bonds18

About 3-hydroxyhenicosan-6-one

3-hydroxyhenicosan-6-one (PubChem CID 161363871) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is 3-hydroxyhenicosan-6-one.

Molecular Properties

Compound Name3-hydroxyhenicosan-6-one
PubChem CID161363871
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Name3-hydroxyhenicosan-6-one
SMILESCCCCCCCCCCCCCCCC(=O)CCC(O)CC
InChIInChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)19-18-20(22)4-2/h20,22H,3-19H2,1-2H3
InChIKeyVPNZDYVPLAWYGC-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxytriacontan-11-one
CID 163074404
4-hydroxyheptadecan-7-one
CID 10934542
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
CID 159048061
CID 159048061
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhenicosan-6-one?
The IUPAC name of 3-hydroxyhenicosan-6-one (CID 161363871) is 3-hydroxyhenicosan-6-one.
What is the SMILES notation for 3-hydroxyhenicosan-6-one?
The canonical SMILES for 3-hydroxyhenicosan-6-one is CCCCCCCCCCCCCCCC(=O)CCC(O)CC.
What is the InChIKey of 3-hydroxyhenicosan-6-one?
The InChIKey is VPNZDYVPLAWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)19-18-20(22)4-2/h20,22H,3-19H2,1-2H3.
What are the key properties of 3-hydroxyhenicosan-6-one?
3-hydroxyhenicosan-6-one has a molecular weight of 326.56 g/mol, XLogP of 6.59, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhenicosan-6-one is sourced from PubChem (CID 161363871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).