(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate

C16H30O5 — CID 89335143

IUPAC(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate
SMILESCCC(CC)OC(=O)C(C)OC(=O)C(C)C(O)(CC)CC
InChIInChI=1S/C16H30O5/c1-7-13(8-2)21-15(18)12(6)20-14(17)11(5)16(19,9-3)10-4/h11-13,19H,7-10H2,1-6H3
InChIKeyBBRCDSLGCGHWBH-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.84
Rot. Bonds9

About (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate

(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate (PubChem CID 89335143) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Name(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate
PubChem CID89335143
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate
SMILESCCC(CC)OC(=O)C(C)OC(=O)C(C)C(O)(CC)CC
InChIInChI=1S/C16H30O5/c1-7-13(8-2)21-15(18)12(6)20-14(17)11(5)16(19,9-3)10-4/h11-13,19H,7-10H2,1-6H3
InChIKeyBBRCDSLGCGHWBH-UHFFFAOYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate?
The IUPAC name of (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate (CID 89335143) is (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate?
The canonical SMILES for (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate is CCC(CC)OC(=O)C(C)OC(=O)C(C)C(O)(CC)CC.
What is the InChIKey of (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate?
The InChIKey is BBRCDSLGCGHWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-7-13(8-2)21-15(18)12(6)20-14(17)11(5)16(19,9-3)10-4/h11-13,19H,7-10H2,1-6H3.
What are the key properties of (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate?
(1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate has a molecular weight of 302.41 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pentan-3-yloxypropan-2-yl) 3-ethyl-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 89335143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).