3-pentan-3-yloxycarbonyl-2-propylhexanoic acid

C15H28O4 — CID 131966080

IUPAC3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(CCC)C(=O)OC(CC)CC
InChIInChI=1S/C15H28O4/c1-5-9-12(14(16)17)13(10-6-2)15(18)19-11(7-3)8-4/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyFDRQXPPUXXWCAV-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.64
Rot. Bonds10

About 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid

3-pentan-3-yloxycarbonyl-2-propylhexanoic acid (PubChem CID 131966080) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid.

Molecular Properties

Compound Name3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
PubChem CID131966080
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(CCC)C(=O)OC(CC)CC
InChIInChI=1S/C15H28O4/c1-5-9-12(14(16)17)13(10-6-2)15(18)19-11(7-3)8-4/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyFDRQXPPUXXWCAV-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid?
The IUPAC name of 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid (CID 131966080) is 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid.
What is the SMILES notation for 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid?
The canonical SMILES for 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid is CCCC(C(=O)O)C(CCC)C(=O)OC(CC)CC.
What is the InChIKey of 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid?
The InChIKey is FDRQXPPUXXWCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-9-12(14(16)17)13(10-6-2)15(18)19-11(7-3)8-4/h11-13H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid?
3-pentan-3-yloxycarbonyl-2-propylhexanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yloxycarbonyl-2-propylhexanoic acid is sourced from PubChem (CID 131966080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).