(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate

C17H22O3 — CID 90843878

IUPAC(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate
SMILESC=C(COC(=O)c1ccc(C(CC)CC)cc1)C(C)=O
InChIInChI=1S/C17H22O3/c1-5-14(6-2)15-7-9-16(10-8-15)17(19)20-11-12(3)13(4)18/h7-10,14H,3,5-6,11H2,1-2,4H3
InChIKeyADHHSADHFYXXKP-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.89
Rot. Bonds7

About (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate

(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate (PubChem CID 90843878) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate.

Molecular Properties

Compound Name(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate
PubChem CID90843878
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate
SMILESC=C(COC(=O)c1ccc(C(CC)CC)cc1)C(C)=O
InChIInChI=1S/C17H22O3/c1-5-14(6-2)15-7-9-16(10-8-15)17(19)20-11-12(3)13(4)18/h7-10,14H,3,5-6,11H2,1-2,4H3
InChIKeyADHHSADHFYXXKP-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate?
The IUPAC name of (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate (CID 90843878) is (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate.
What is the SMILES notation for (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate?
The canonical SMILES for (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate is C=C(COC(=O)c1ccc(C(CC)CC)cc1)C(C)=O.
What is the InChIKey of (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate?
The InChIKey is ADHHSADHFYXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-5-14(6-2)15-7-9-16(10-8-15)17(19)20-11-12(3)13(4)18/h7-10,14H,3,5-6,11H2,1-2,4H3.
What are the key properties of (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate?
(2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate has a molecular weight of 274.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-3-oxobutyl) 4-pentan-3-ylbenzoate is sourced from PubChem (CID 90843878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).