(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate

C16H22O5 — CID 169221827

IUPAC(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(CC)C(=O)OC(=O)C(CC)C(=O)C(=C)C
InChIInChI=1S/C16H22O5/c1-7-11(13(17)9(3)4)15(19)21-16(20)12(8-2)14(18)10(5)6/h11-12H,3,5,7-8H2,1-2,4,6H3
InChIKeyVPHJBJKCQPWKJK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds8

About (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate

(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate (PubChem CID 169221827) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate
PubChem CID169221827
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(CC)C(=O)OC(=O)C(CC)C(=O)C(=C)C
InChIInChI=1S/C16H22O5/c1-7-11(13(17)9(3)4)15(19)21-16(20)12(8-2)14(18)10(5)6/h11-12H,3,5,7-8H2,1-2,4,6H3
InChIKeyVPHJBJKCQPWKJK-UHFFFAOYSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate?
The IUPAC name of (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate (CID 169221827) is (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate.
What is the SMILES notation for (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate?
The canonical SMILES for (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate is C=C(C)C(=O)C(CC)C(=O)OC(=O)C(CC)C(=O)C(=C)C.
What is the InChIKey of (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate?
The InChIKey is VPHJBJKCQPWKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-7-11(13(17)9(3)4)15(19)21-16(20)12(8-2)14(18)10(5)6/h11-12H,3,5,7-8H2,1-2,4,6H3.
What are the key properties of (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate?
(2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methyl-3-oxopent-4-enoyl) 2-ethyl-4-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 169221827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).