3-hydroxy-2-octyldodecanal

C20H40O2 — CID 11186057

IUPAC3-hydroxy-2-octyldodecanal
SMILESCCCCCCCCCC(O)C(C=O)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-20(22)19(18-21)16-14-12-10-8-6-4-2/h18-20,22H,3-17H2,1-2H3
InChIKeyZSDSTYZPDSSKAU-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.05
Rot. Bonds17

About 3-hydroxy-2-octyldodecanal

3-hydroxy-2-octyldodecanal (PubChem CID 11186057) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 3-hydroxy-2-octyldodecanal.

Molecular Properties

Compound Name3-hydroxy-2-octyldodecanal
PubChem CID11186057
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name3-hydroxy-2-octyldodecanal
SMILESCCCCCCCCCC(O)C(C=O)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-20(22)19(18-21)16-14-12-10-8-6-4-2/h18-20,22H,3-17H2,1-2H3
InChIKeyZSDSTYZPDSSKAU-UHFFFAOYSA-N
XLogP6.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Hydroxymethyl)-2-octanone
CID 62148
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
3-Hydroxy-16-methyl-heptadecanoic acid
CID 342516
Cyclopentanone, 2-(1-hydroxyheptyl)-
CID 11008912
Valsafungin A
CID 139591374
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
6-Dodecanone, 5,8-diethyl-7-hydroxy-
CID 169366
Methyl 3-hydroxy-2-tetradecyloctadecanoate
CID 537337
Orlistat metabolite M31
CID 169502243
Hemibourgeanic acid
CID 14753158
29-Hydroxy-3,11-dimethyl-2-nonacosanone
CID 205990
2-n-Tetradecyl-3-hydroxy-stearic acid
CID 12304080

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-octyldodecanal?
The IUPAC name of 3-hydroxy-2-octyldodecanal (CID 11186057) is 3-hydroxy-2-octyldodecanal.
What is the SMILES notation for 3-hydroxy-2-octyldodecanal?
The canonical SMILES for 3-hydroxy-2-octyldodecanal is CCCCCCCCCC(O)C(C=O)CCCCCCCC.
What is the InChIKey of 3-hydroxy-2-octyldodecanal?
The InChIKey is ZSDSTYZPDSSKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-20(22)19(18-21)16-14-12-10-8-6-4-2/h18-20,22H,3-17H2,1-2H3.
What are the key properties of 3-hydroxy-2-octyldodecanal?
3-hydroxy-2-octyldodecanal has a molecular weight of 312.54 g/mol, XLogP of 6.05, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-octyldodecanal is sourced from PubChem (CID 11186057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).