(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate

C12H20O5 — CID 139610374

IUPAC(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
SMILESCC(=O)OC1CCCCC(O)C(=O)OC(C)C1
InChIInChI=1S/C12H20O5/c1-8-7-10(17-9(2)13)5-3-4-6-11(14)12(15)16-8/h8,10-11,14H,3-7H2,1-2H3
InChIKeyIBZVOXSQPSYPDQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.17
Rot. Bonds1

About (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate

(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate (PubChem CID 139610374) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate.

Molecular Properties

Compound Name(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
PubChem CID139610374
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
SMILESCC(=O)OC1CCCCC(O)C(=O)OC(C)C1
InChIInChI=1S/C12H20O5/c1-8-7-10(17-9(2)13)5-3-4-6-11(14)12(15)16-8/h8,10-11,14H,3-7H2,1-2H3
InChIKeyIBZVOXSQPSYPDQ-UHFFFAOYSA-N
XLogP1.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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lithium;carbanide;cyclohexyl acetate
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(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
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[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate?
The IUPAC name of (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate (CID 139610374) is (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate.
What is the SMILES notation for (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate?
The canonical SMILES for (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate is CC(=O)OC1CCCCC(O)C(=O)OC(C)C1.
What is the InChIKey of (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate?
The InChIKey is IBZVOXSQPSYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-8-7-10(17-9(2)13)5-3-4-6-11(14)12(15)16-8/h8,10-11,14H,3-7H2,1-2H3.
What are the key properties of (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate?
(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate has a molecular weight of 244.29 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate is sourced from PubChem (CID 139610374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).