methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate

C11H18O4 — CID 57197780

IUPACmethyl 9-hydroxy-2-methyl-4-oxonon-2-enoate
SMILESCOC(=O)C(C)=CC(=O)CCCCCO
InChIInChI=1S/C11H18O4/c1-9(11(14)15-2)8-10(13)6-4-3-5-7-12/h8,12H,3-7H2,1-2H3
InChIKeyJENZYSWLWHYWGG-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds7

About methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate

methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate (PubChem CID 57197780) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate.

Molecular Properties

Compound Namemethyl 9-hydroxy-2-methyl-4-oxonon-2-enoate
PubChem CID57197780
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 9-hydroxy-2-methyl-4-oxonon-2-enoate
SMILESCOC(=O)C(C)=CC(=O)CCCCCO
InChIInChI=1S/C11H18O4/c1-9(11(14)15-2)8-10(13)6-4-3-5-7-12/h8,12H,3-7H2,1-2H3
InChIKeyJENZYSWLWHYWGG-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate?
The IUPAC name of methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate (CID 57197780) is methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate.
What is the SMILES notation for methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate?
The canonical SMILES for methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate is COC(=O)C(C)=CC(=O)CCCCCO.
What is the InChIKey of methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate?
The InChIKey is JENZYSWLWHYWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-9(11(14)15-2)8-10(13)6-4-3-5-7-12/h8,12H,3-7H2,1-2H3.
What are the key properties of methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate?
methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-2-methyl-4-oxonon-2-enoate is sourced from PubChem (CID 57197780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).