25-methylnonatetracontane-24,26-dione

C50H98O2 — CID 173069947

IUPAC25-methylnonatetracontane-24,26-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49(51)48(3)50(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,4-47H2,1-3H3
InChIKeyIXWIBCMMPQANJU-UHFFFAOYSA-N
MW731.33 g/mol
LogP17.96
Rot. Bonds46

About 25-methylnonatetracontane-24,26-dione

25-methylnonatetracontane-24,26-dione (PubChem CID 173069947) has the molecular formula C50H98O2 and a molecular weight of 731.33 g/mol. Its IUPAC name is 25-methylnonatetracontane-24,26-dione.

Molecular Properties

Compound Name25-methylnonatetracontane-24,26-dione
PubChem CID173069947
Molecular FormulaC50H98O2
Molecular Weight731.33 g/mol
Exact Mass730.76
IUPAC Name25-methylnonatetracontane-24,26-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49(51)48(3)50(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,4-47H2,1-3H3
InChIKeyIXWIBCMMPQANJU-UHFFFAOYSA-N
XLogP17.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.33
LogP ≤ 517.96
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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2-methyl-3-oxoicosanethioic S-acid
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(3S)-3-methylnonane-2,4-dione
CID 76962575
2-methylhexadecan-3-one
CID 58030381
2,2,4-trimethyldodecane-3,5-dione
CID 134924480
methyl 2-methyl-3-oxododecanoate
CID 86063741
2-hydroxyicosan-3-one
CID 57023276
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
9-silylheptadecane-8,10-dione
CID 175052946

Frequently Asked Questions

What is the IUPAC name of 25-methylnonatetracontane-24,26-dione?
The IUPAC name of 25-methylnonatetracontane-24,26-dione (CID 173069947) is 25-methylnonatetracontane-24,26-dione.
What is the SMILES notation for 25-methylnonatetracontane-24,26-dione?
The canonical SMILES for 25-methylnonatetracontane-24,26-dione is CCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 25-methylnonatetracontane-24,26-dione?
The InChIKey is IXWIBCMMPQANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-49(51)48(3)50(52)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48H,4-47H2,1-3H3.
What are the key properties of 25-methylnonatetracontane-24,26-dione?
25-methylnonatetracontane-24,26-dione has a molecular weight of 731.33 g/mol, XLogP of 17.96, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methylnonatetracontane-24,26-dione is sourced from PubChem (CID 173069947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).