propan-2-yl 4-methyl-2-oxopent-4-enoate

C9H14O3 — CID 18370230

IUPACpropan-2-yl 4-methyl-2-oxopent-4-enoate
SMILESC=C(C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C9H14O3/c1-6(2)5-8(10)9(11)12-7(3)4/h7H,1,5H2,2-4H3
InChIKeyKPKSBVVAQSJBEO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About propan-2-yl 4-methyl-2-oxopent-4-enoate

propan-2-yl 4-methyl-2-oxopent-4-enoate (PubChem CID 18370230) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-oxopent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-oxopent-4-enoate
PubChem CID18370230
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropan-2-yl 4-methyl-2-oxopent-4-enoate
SMILESC=C(C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C9H14O3/c1-6(2)5-8(10)9(11)12-7(3)4/h7H,1,5H2,2-4H3
InChIKeyKPKSBVVAQSJBEO-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-oxopent-4-enoate?
The IUPAC name of propan-2-yl 4-methyl-2-oxopent-4-enoate (CID 18370230) is propan-2-yl 4-methyl-2-oxopent-4-enoate.
What is the SMILES notation for propan-2-yl 4-methyl-2-oxopent-4-enoate?
The canonical SMILES for propan-2-yl 4-methyl-2-oxopent-4-enoate is C=C(C)CC(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2-oxopent-4-enoate?
The InChIKey is KPKSBVVAQSJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)5-8(10)9(11)12-7(3)4/h7H,1,5H2,2-4H3.
What are the key properties of propan-2-yl 4-methyl-2-oxopent-4-enoate?
propan-2-yl 4-methyl-2-oxopent-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-oxopent-4-enoate is sourced from PubChem (CID 18370230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).