11,15-didecyl-11,15-dimethylpentacosane-12,14-dione

C47H92O2 — CID 151089135

IUPAC11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)CC(=O)C(C)(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C47H92O2/c1-7-11-15-19-23-27-31-35-39-46(5,40-36-32-28-24-20-16-12-8-2)44(48)43-45(49)47(6,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-43H2,1-6H3
InChIKeyMLTGTQBSZBQYJP-UHFFFAOYSA-N
MW689.25 g/mol
LogP16.65
Rot. Bonds40

About 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione

11,15-didecyl-11,15-dimethylpentacosane-12,14-dione (PubChem CID 151089135) has the molecular formula C47H92O2 and a molecular weight of 689.25 g/mol. Its IUPAC name is 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione.

Molecular Properties

Compound Name11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
PubChem CID151089135
Molecular FormulaC47H92O2
Molecular Weight689.25 g/mol
Exact Mass688.71
IUPAC Name11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)CC(=O)C(C)(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C47H92O2/c1-7-11-15-19-23-27-31-35-39-46(5,40-36-32-28-24-20-16-12-8-2)44(48)43-45(49)47(6,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-43H2,1-6H3
InChIKeyMLTGTQBSZBQYJP-UHFFFAOYSA-N
XLogP16.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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CID 130315803
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CID 611890
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CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
3-butyl-1-methoxy-3-methyldecan-2-one
CID 170249866
2-hexyl-2-methylpentadecanoate
CID 57350898
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
CID 139454044
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184

Frequently Asked Questions

What is the IUPAC name of 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione?
The IUPAC name of 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione (CID 151089135) is 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione.
What is the SMILES notation for 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione?
The canonical SMILES for 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione is CCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)CC(=O)C(C)(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione?
The InChIKey is MLTGTQBSZBQYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92O2/c1-7-11-15-19-23-27-31-35-39-46(5,40-36-32-28-24-20-16-12-8-2)44(48)43-45(49)47(6,41-37-33-29-25-21-17-13-9-3)42-38-34-30-26-22-18-14-10-4/h7-43H2,1-6H3.
What are the key properties of 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione?
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione has a molecular weight of 689.25 g/mol, XLogP of 16.65, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-didecyl-11,15-dimethylpentacosane-12,14-dione is sourced from PubChem (CID 151089135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).