12-(8-hydroxyoctyl)docosane-10,11,13-trione

C30H56O4 — CID 22392426

IUPAC12-(8-hydroxyoctyl)docosane-10,11,13-trione
SMILESCCCCCCCCCC(=O)C(=O)C(CCCCCCCCO)C(=O)CCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-16-20-24-28(32)27(23-19-15-13-14-18-22-26-31)30(34)29(33)25-21-17-12-10-8-6-4-2/h27,31H,3-26H2,1-2H3
InChIKeyLKTYDEBWAGIHGM-UHFFFAOYSA-N
MW480.77 g/mol
LogP8.31
Rot. Bonds27

About 12-(8-hydroxyoctyl)docosane-10,11,13-trione

12-(8-hydroxyoctyl)docosane-10,11,13-trione (PubChem CID 22392426) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 12-(8-hydroxyoctyl)docosane-10,11,13-trione.

Molecular Properties

Compound Name12-(8-hydroxyoctyl)docosane-10,11,13-trione
PubChem CID22392426
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name12-(8-hydroxyoctyl)docosane-10,11,13-trione
SMILESCCCCCCCCCC(=O)C(=O)C(CCCCCCCCO)C(=O)CCCCCCCCC
InChIInChI=1S/C30H56O4/c1-3-5-7-9-11-16-20-24-28(32)27(23-19-15-13-14-18-22-26-31)30(34)29(33)25-21-17-12-10-8-6-4-2/h27,31H,3-26H2,1-2H3
InChIKeyLKTYDEBWAGIHGM-UHFFFAOYSA-N
XLogP8.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

13-pentadecylheptacosane-12,14-dione
CID 141100144
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
17-butyltritriacontane-16,18-dione
CID 173360243
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
CID 170087323
8-chloro-18-hydroxyoctadecan-7-one
CID 54284022
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
7-(3-hydroxyprop-1-en-2-yl)pentadecan-8-one
CID 102498646
11-propylhenicosane-10,12-dione
CID 57313364
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496

Frequently Asked Questions

What is the IUPAC name of 12-(8-hydroxyoctyl)docosane-10,11,13-trione?
The IUPAC name of 12-(8-hydroxyoctyl)docosane-10,11,13-trione (CID 22392426) is 12-(8-hydroxyoctyl)docosane-10,11,13-trione.
What is the SMILES notation for 12-(8-hydroxyoctyl)docosane-10,11,13-trione?
The canonical SMILES for 12-(8-hydroxyoctyl)docosane-10,11,13-trione is CCCCCCCCCC(=O)C(=O)C(CCCCCCCCO)C(=O)CCCCCCCCC.
What is the InChIKey of 12-(8-hydroxyoctyl)docosane-10,11,13-trione?
The InChIKey is LKTYDEBWAGIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-11-16-20-24-28(32)27(23-19-15-13-14-18-22-26-31)30(34)29(33)25-21-17-12-10-8-6-4-2/h27,31H,3-26H2,1-2H3.
What are the key properties of 12-(8-hydroxyoctyl)docosane-10,11,13-trione?
12-(8-hydroxyoctyl)docosane-10,11,13-trione has a molecular weight of 480.77 g/mol, XLogP of 8.31, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(8-hydroxyoctyl)docosane-10,11,13-trione is sourced from PubChem (CID 22392426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).