9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one

C11H16O3 — CID 130147789

IUPAC9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
SMILESCC1C=CC2CC(CCO)C1OC2=O
InChIInChI=1S/C11H16O3/c1-7-2-3-9-6-8(4-5-12)10(7)14-11(9)13/h2-3,7-10,12H,4-6H2,1H3
InChIKeySAPYZQRYJAENGE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.12
Rot. Bonds2

About 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one

9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one (PubChem CID 130147789) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one.

Molecular Properties

Compound Name9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
PubChem CID130147789
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one
SMILESCC1C=CC2CC(CCO)C1OC2=O
InChIInChI=1S/C11H16O3/c1-7-2-3-9-6-8(4-5-12)10(7)14-11(9)13/h2-3,7-10,12H,4-6H2,1H3
InChIKeySAPYZQRYJAENGE-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,8S)-8-(2-hydroxyethyl)-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 23651205
4-ethyl-6-(2-hydroxyethyl)-3-methyloxan-2-one
CID 134175530
(4R,6R)-6-(2-hydroxyethyl)-4-methyloxan-2-one
CID 44603863
5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
(1S,6S)-7-oxabicyclo[4.2.1]nona-2,4-dien-8-one
CID 98059330
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 89125087
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
2-(2-hydroxyethyl)-2H-furan-5-one
CID 11535562

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one?
The IUPAC name of 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one (CID 130147789) is 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one.
What is the SMILES notation for 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one?
The canonical SMILES for 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one is CC1C=CC2CC(CCO)C1OC2=O.
What is the InChIKey of 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one?
The InChIKey is SAPYZQRYJAENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-2-3-9-6-8(4-5-12)10(7)14-11(9)13/h2-3,7-10,12H,4-6H2,1H3.
What are the key properties of 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one?
9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one has a molecular weight of 196.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethyl)-4-methyl-6-oxabicyclo[3.2.2]non-2-en-7-one is sourced from PubChem (CID 130147789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).