14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione

C21H40O3 — CID 163560833

IUPAC14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
SMILESCC(C)CCCCCC(=O)CCCC(=O)CCCOCCC(C)C
InChIInChI=1S/C21H40O3/c1-18(2)10-6-5-7-11-20(22)12-8-13-21(23)14-9-16-24-17-15-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyWDNQEYDXKHBNFJ-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.74
Rot. Bonds17

About 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione

14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione (PubChem CID 163560833) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione.

Molecular Properties

Compound Name14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
PubChem CID163560833
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
SMILESCC(C)CCCCCC(=O)CCCC(=O)CCCOCCC(C)C
InChIInChI=1S/C21H40O3/c1-18(2)10-6-5-7-11-20(22)12-8-13-21(23)14-9-16-24-17-15-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyWDNQEYDXKHBNFJ-UHFFFAOYSA-N
XLogP5.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutoxy)heptan-4-one
CID 61484387
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
2,16-dimethylheptadecan-6-one
CID 158111781
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
CID 170679761
35-methylhexatriacontan-18-one
CID 154265958
14-methylpentadecane-2,8-dione
CID 159096890
3-(8-methylnonoxy)propanoic acid
CID 21270829
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700

Frequently Asked Questions

What is the IUPAC name of 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione?
The IUPAC name of 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione (CID 163560833) is 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione.
What is the SMILES notation for 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione?
The canonical SMILES for 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione is CC(C)CCCCCC(=O)CCCC(=O)CCCOCCC(C)C.
What is the InChIKey of 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione?
The InChIKey is WDNQEYDXKHBNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-18(2)10-6-5-7-11-20(22)12-8-13-21(23)14-9-16-24-17-15-19(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione?
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione has a molecular weight of 340.55 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione is sourced from PubChem (CID 163560833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).