(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate

C12H22O5 — CID 59125764

IUPAC(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate
SMILESCCC(CCOC(C)=O)C(=O)C(O)CCOC
InChIInChI=1S/C12H22O5/c1-4-10(5-8-17-9(2)13)12(15)11(14)6-7-16-3/h10-11,14H,4-8H2,1-3H3
InChIKeySZNPZYXIUAWNOQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.93
Rot. Bonds9

About (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate

(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate (PubChem CID 59125764) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate
PubChem CID59125764
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate
SMILESCCC(CCOC(C)=O)C(=O)C(O)CCOC
InChIInChI=1S/C12H22O5/c1-4-10(5-8-17-9(2)13)12(15)11(14)6-7-16-3/h10-11,14H,4-8H2,1-3H3
InChIKeySZNPZYXIUAWNOQ-UHFFFAOYSA-N
XLogP0.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate?
The IUPAC name of (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate (CID 59125764) is (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate.
What is the SMILES notation for (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate?
The canonical SMILES for (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate is CCC(CCOC(C)=O)C(=O)C(O)CCOC.
What is the InChIKey of (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate?
The InChIKey is SZNPZYXIUAWNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-10(5-8-17-9(2)13)12(15)11(14)6-7-16-3/h10-11,14H,4-8H2,1-3H3.
What are the key properties of (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate?
(3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate has a molecular weight of 246.30 g/mol, XLogP of 0.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-hydroxy-7-methoxy-4-oxoheptyl) acetate is sourced from PubChem (CID 59125764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).