prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate

C10H14O3 — CID 21225667

IUPACprop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate
SMILESC=CCOC(=O)C(C)C(=O)C(=C)C
InChIInChI=1S/C10H14O3/c1-5-6-13-10(12)8(4)9(11)7(2)3/h5,8H,1-2,6H2,3-4H3
InChIKeyZKERWEQKFHAZRM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.50
Rot. Bonds5

About prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate

prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate (PubChem CID 21225667) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate
PubChem CID21225667
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameprop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate
SMILESC=CCOC(=O)C(C)C(=O)C(=C)C
InChIInChI=1S/C10H14O3/c1-5-6-13-10(12)8(4)9(11)7(2)3/h5,8H,1-2,6H2,3-4H3
InChIKeyZKERWEQKFHAZRM-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate?
The IUPAC name of prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate (CID 21225667) is prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate?
The canonical SMILES for prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate is C=CCOC(=O)C(C)C(=O)C(=C)C.
What is the InChIKey of prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate?
The InChIKey is ZKERWEQKFHAZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-6-13-10(12)8(4)9(11)7(2)3/h5,8H,1-2,6H2,3-4H3.
What are the key properties of prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate?
prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate has a molecular weight of 182.22 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,4-dimethyl-3-oxopent-4-enoate is sourced from PubChem (CID 21225667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).