(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

C12H18O3 — CID 14140810

IUPAC(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCC(=O)[C@H]1C/C=C/CCC(=O)O[C@@H]1C
InChIInChI=1S/C12H18O3/c1-3-11(13)10-7-5-4-6-8-12(14)15-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3/b5-4+/t9-,10+/m1/s1
InChIKeyANYYWRGIRXUAIF-CFUOYWMPSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds2

About (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 14140810) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID14140810
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCC(=O)[C@H]1C/C=C/CCC(=O)O[C@@H]1C
InChIInChI=1S/C12H18O3/c1-3-11(13)10-7-5-4-6-8-12(14)15-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3/b5-4+/t9-,10+/m1/s1
InChIKeyANYYWRGIRXUAIF-CFUOYWMPSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (CID 14140810) is (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is CCC(=O)[C@H]1C/C=C/CCC(=O)O[C@@H]1C.
What is the InChIKey of (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is ANYYWRGIRXUAIF-CFUOYWMPSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-11(13)10-7-5-4-6-8-12(14)15-9(10)2/h4-5,9-10H,3,6-8H2,1-2H3/b5-4+/t9-,10+/m1/s1.
What are the key properties of (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
(2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 210.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E)-2-methyl-3-propanoyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 14140810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).