2,19-dimethylhenicosane-3,18-dione

C23H44O2 — CID 138498522

IUPAC2,19-dimethylhenicosane-3,18-dione
SMILESCCC(C)C(=O)CCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C23H44O2/c1-5-21(4)23(25)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(24)20(2)3/h20-21H,5-19H2,1-4H3
InChIKeyJDWSBCGIKKDGMM-UHFFFAOYSA-N
MW352.60 g/mol
LogP7.29
Rot. Bonds18

About 2,19-dimethylhenicosane-3,18-dione

2,19-dimethylhenicosane-3,18-dione (PubChem CID 138498522) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 2,19-dimethylhenicosane-3,18-dione.

Molecular Properties

Compound Name2,19-dimethylhenicosane-3,18-dione
PubChem CID138498522
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name2,19-dimethylhenicosane-3,18-dione
SMILESCCC(C)C(=O)CCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C23H44O2/c1-5-21(4)23(25)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(24)20(2)3/h20-21H,5-19H2,1-4H3
InChIKeyJDWSBCGIKKDGMM-UHFFFAOYSA-N
XLogP7.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methylundecane-2,8-dione
CID 178033213
8-methyl-7-oxodecanoic acid
CID 121216549
11-amino-3-methylundecan-4-one
CID 176580818
2-methylhexadecan-3-one
CID 58030381
15-(dimethylamino)-3-methylpentadecan-4-one
CID 143840613
12-methyltridecane-3,4,11-trione
CID 22953560
9-methyl-8-oxodecanamide
CID 168891746
14-methylpentadecane-2,13-dione
CID 88544438
2-methylheptan-3-one;hydrate
CID 176897102
5-methyl-4-oxoheptanoic acid
CID 21365481
7-ethylsulfonyl-2-methylheptan-3-one
CID 65098289
1-(4-ethylpiperazin-1-yl)-9-methylundecane-1,8-dione
CID 178063204

Frequently Asked Questions

What is the IUPAC name of 2,19-dimethylhenicosane-3,18-dione?
The IUPAC name of 2,19-dimethylhenicosane-3,18-dione (CID 138498522) is 2,19-dimethylhenicosane-3,18-dione.
What is the SMILES notation for 2,19-dimethylhenicosane-3,18-dione?
The canonical SMILES for 2,19-dimethylhenicosane-3,18-dione is CCC(C)C(=O)CCCCCCCCCCCCCCC(=O)C(C)C.
What is the InChIKey of 2,19-dimethylhenicosane-3,18-dione?
The InChIKey is JDWSBCGIKKDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-5-21(4)23(25)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22(24)20(2)3/h20-21H,5-19H2,1-4H3.
What are the key properties of 2,19-dimethylhenicosane-3,18-dione?
2,19-dimethylhenicosane-3,18-dione has a molecular weight of 352.60 g/mol, XLogP of 7.29, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,19-dimethylhenicosane-3,18-dione is sourced from PubChem (CID 138498522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).