2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid

C16H24O5 — CID 123496611

IUPAC2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid
SMILESC=CCOC(=O)CCC(C(=O)C=CC(C)C(=O)O)C(C)C
InChIInChI=1S/C16H24O5/c1-5-10-21-15(18)9-7-13(11(2)3)14(17)8-6-12(4)16(19)20/h5-6,8,11-13H,1,7,9-10H2,2-4H3,(H,19,20)
InChIKeyWIHQXFKQCXORNK-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.61
Rot. Bonds10

About 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid

2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid (PubChem CID 123496611) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid.

Molecular Properties

Compound Name2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid
PubChem CID123496611
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid
SMILESC=CCOC(=O)CCC(C(=O)C=CC(C)C(=O)O)C(C)C
InChIInChI=1S/C16H24O5/c1-5-10-21-15(18)9-7-13(11(2)3)14(17)8-6-12(4)16(19)20/h5-6,8,11-13H,1,7,9-10H2,2-4H3,(H,19,20)
InChIKeyWIHQXFKQCXORNK-UHFFFAOYSA-N
XLogP2.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid?
The IUPAC name of 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid (CID 123496611) is 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid.
What is the SMILES notation for 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid?
The canonical SMILES for 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid is C=CCOC(=O)CCC(C(=O)C=CC(C)C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid?
The InChIKey is WIHQXFKQCXORNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-10-21-15(18)9-7-13(11(2)3)14(17)8-6-12(4)16(19)20/h5-6,8,11-13H,1,7,9-10H2,2-4H3,(H,19,20).
What are the key properties of 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid?
2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,9-dioxo-6-propan-2-yl-9-prop-2-enoxynon-3-enoic acid is sourced from PubChem (CID 123496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).