(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate

C12H18O3 — CID 22722396

IUPAC(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h5,10H,1-2,6-8H2,3-4H3
InChIKeyRMUKSYGTCHYNSI-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds7

About (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate

(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate (PubChem CID 22722396) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate
PubChem CID22722396
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCC(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h5,10H,1-2,6-8H2,3-4H3
InChIKeyRMUKSYGTCHYNSI-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate (CID 22722396) is (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCC(=O)C(=C)C.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate?
The InChIKey is RMUKSYGTCHYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h5,10H,1-2,6-8H2,3-4H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate?
(4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate is sourced from PubChem (CID 22722396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).