5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid

C21H40O4 — CID 141394493

IUPAC5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid
SMILESCCCC(CCC(=O)OCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C21H40O4/c1-4-13-19(21(23)24)15-16-20(22)25-17-12-10-8-6-5-7-9-11-14-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,24)
InChIKeyNAJFDLFXHWFSOX-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.98
Rot. Bonds17

About 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid

5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid (PubChem CID 141394493) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid.

Molecular Properties

Compound Name5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid
PubChem CID141394493
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid
SMILESCCCC(CCC(=O)OCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C21H40O4/c1-4-13-19(21(23)24)15-16-20(22)25-17-12-10-8-6-5-7-9-11-14-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,24)
InChIKeyNAJFDLFXHWFSOX-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
15-methylhexadecyl 4-methylpentanoate
CID 175048377
12-methyltridecyl 4-methylpentanoate
CID 175056359
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
16-methylheptadecyl pentanoate
CID 54533139
2-(3,7-dimethyloctyl)hexadecanoic acid;8-methylnonyl hexadecanoate
CID 175815196
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid?
The IUPAC name of 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid (CID 141394493) is 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid.
What is the SMILES notation for 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid?
The canonical SMILES for 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid is CCCC(CCC(=O)OCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid?
The InChIKey is NAJFDLFXHWFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-13-19(21(23)24)15-16-20(22)25-17-12-10-8-6-5-7-9-11-14-18(2)3/h18-19H,4-17H2,1-3H3,(H,23,24).
What are the key properties of 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid?
5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid has a molecular weight of 356.55 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-methyldodecoxy)-5-oxo-2-propylpentanoic acid is sourced from PubChem (CID 141394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).