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

C16H22O5 — CID 169221813

IUPAC(2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(CC)C(=O)OC(=O)C(C)(CC)C(=O)C=C
InChIInChI=1S/C16H22O5/c1-7-11(17)15(5,9-3)13(19)21-14(20)16(6,10-4)12(18)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyIAUFCXLARPNJEK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds8

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

(2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate (PubChem CID 169221813) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name(2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate
PubChem CID169221813
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(CC)C(=O)OC(=O)C(C)(CC)C(=O)C=C
InChIInChI=1S/C16H22O5/c1-7-11(17)15(5,9-3)13(19)21-14(20)16(6,10-4)12(18)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyIAUFCXLARPNJEK-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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Related Compounds

Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ditert-butyl 2,2-bis(prop-2-enyl)propanedioate
CID 87163020
Ethyl (2R)-2-acetyl-2-methylpent-4-enoate
CID 13267393
ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
CID 44719364
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035
Ethyl 2-acetyl-2-ethylpent-4-enoate
CID 12728703
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
Ethyl 2-acetyl-3-oxopent-4-enoate
CID 101472802
(2-Methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate
CID 169221772

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate?
The IUPAC name of (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate (CID 169221813) is (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate?
The canonical SMILES for (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)(CC)C(=O)OC(=O)C(C)(CC)C(=O)C=C.
What is the InChIKey of (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate?
The InChIKey is IAUFCXLARPNJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-7-11(17)15(5,9-3)13(19)21-14(20)16(6,10-4)12(18)8-2/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of (2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate?
(2-ethyl-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-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-2-methyl-3-oxopent-4-enoyl) 2-ethyl-2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 169221813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).