11-octanoyl-11-tridecyltricosane-10,12-dione

C44H84O3 — CID 141100179

IUPAC11-octanoyl-11-tridecyltricosane-10,12-dione
SMILESCCCCCCCCCCCCCC(C(=O)CCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C44H84O3/c1-5-9-13-17-20-22-23-25-28-32-36-40-44(41(45)37-33-29-16-12-8-4,42(46)38-34-30-26-19-15-11-7-3)43(47)39-35-31-27-24-21-18-14-10-6-2/h5-40H2,1-4H3
InChIKeyJAHBCULOVZVDOA-UHFFFAOYSA-N
MW661.15 g/mol
LogP14.80
Rot. Bonds39

About 11-octanoyl-11-tridecyltricosane-10,12-dione

11-octanoyl-11-tridecyltricosane-10,12-dione (PubChem CID 141100179) has the molecular formula C44H84O3 and a molecular weight of 661.15 g/mol. Its IUPAC name is 11-octanoyl-11-tridecyltricosane-10,12-dione.

Molecular Properties

Compound Name11-octanoyl-11-tridecyltricosane-10,12-dione
PubChem CID141100179
Molecular FormulaC44H84O3
Molecular Weight661.15 g/mol
Exact Mass660.64
IUPAC Name11-octanoyl-11-tridecyltricosane-10,12-dione
SMILESCCCCCCCCCCCCCC(C(=O)CCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC
InChIInChI=1S/C44H84O3/c1-5-9-13-17-20-22-23-25-28-32-36-40-44(41(45)37-33-29-16-12-8-4,42(46)38-34-30-26-19-15-11-7-3)43(47)39-35-31-27-24-21-18-14-10-6-2/h5-40H2,1-4H3
InChIKeyJAHBCULOVZVDOA-UHFFFAOYSA-N
XLogP14.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.15
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
5,5-dimethyltridecan-6-one
CID 19931387
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
CID 141037872
3-ethyl-3-hydroxydecan-4-one
CID 103446891
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283

Frequently Asked Questions

What is the IUPAC name of 11-octanoyl-11-tridecyltricosane-10,12-dione?
The IUPAC name of 11-octanoyl-11-tridecyltricosane-10,12-dione (CID 141100179) is 11-octanoyl-11-tridecyltricosane-10,12-dione.
What is the SMILES notation for 11-octanoyl-11-tridecyltricosane-10,12-dione?
The canonical SMILES for 11-octanoyl-11-tridecyltricosane-10,12-dione is CCCCCCCCCCCCCC(C(=O)CCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC.
What is the InChIKey of 11-octanoyl-11-tridecyltricosane-10,12-dione?
The InChIKey is JAHBCULOVZVDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O3/c1-5-9-13-17-20-22-23-25-28-32-36-40-44(41(45)37-33-29-16-12-8-4,42(46)38-34-30-26-19-15-11-7-3)43(47)39-35-31-27-24-21-18-14-10-6-2/h5-40H2,1-4H3.
What are the key properties of 11-octanoyl-11-tridecyltricosane-10,12-dione?
11-octanoyl-11-tridecyltricosane-10,12-dione has a molecular weight of 661.15 g/mol, XLogP of 14.80, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octanoyl-11-tridecyltricosane-10,12-dione is sourced from PubChem (CID 141100179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).