3-(3-cyano-5-methyloctanoyl)oxypropanoic acid

C13H21NO4 — CID 175280946

IUPAC3-(3-cyano-5-methyloctanoyl)oxypropanoic acid
SMILESCCCC(C)CC(C#N)CC(=O)OCCC(=O)O
InChIInChI=1S/C13H21NO4/c1-3-4-10(2)7-11(9-14)8-13(17)18-6-5-12(15)16/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyLPIHQDPOTCDFQI-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.36
Rot. Bonds9

About 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid

3-(3-cyano-5-methyloctanoyl)oxypropanoic acid (PubChem CID 175280946) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-5-methyloctanoyl)oxypropanoic acid
PubChem CID175280946
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-(3-cyano-5-methyloctanoyl)oxypropanoic acid
SMILESCCCC(C)CC(C#N)CC(=O)OCCC(=O)O
InChIInChI=1S/C13H21NO4/c1-3-4-10(2)7-11(9-14)8-13(17)18-6-5-12(15)16/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyLPIHQDPOTCDFQI-UHFFFAOYSA-N
XLogP2.36
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid?
The IUPAC name of 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid (CID 175280946) is 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid.
What is the SMILES notation for 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid?
The canonical SMILES for 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid is CCCC(C)CC(C#N)CC(=O)OCCC(=O)O.
What is the InChIKey of 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid?
The InChIKey is LPIHQDPOTCDFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-10(2)7-11(9-14)8-13(17)18-6-5-12(15)16/h10-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid?
3-(3-cyano-5-methyloctanoyl)oxypropanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-methyloctanoyl)oxypropanoic acid is sourced from PubChem (CID 175280946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).