(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate

C14H18O5 — CID 169221871

IUPAC(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)C=C
InChIInChI=1S/C14H18O5/c1-7-9(15)13(3,4)11(17)19-12(18)14(5,6)10(16)8-2/h7-8H,1-2H2,3-6H3
InChIKeyFBEYGYFHQAAGFP-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.62
Rot. Bonds6

About (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate

(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate (PubChem CID 169221871) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate
PubChem CID169221871
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)C=C
InChIInChI=1S/C14H18O5/c1-7-9(15)13(3,4)11(17)19-12(18)14(5,6)10(16)8-2/h7-8H,1-2H2,3-6H3
InChIKeyFBEYGYFHQAAGFP-UHFFFAOYSA-N
XLogP1.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.62
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

4-Pentenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10986696
5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
Tert-butyl 2-methyl-3-oxopent-4-enoate
CID 134866779
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035
Ethyl 2-Methyl-3-oxo-4-pentenoate
CID 10351913
Diethyl 2-prop-2-enoylpropanedioate
CID 22146023
3-Oxopent-4-enoyl 3-oxopent-4-enoate
CID 54298362
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
Butyl 2-methyl-3-oxopent-4-enoate
CID 87865944
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
3-Oxopent-4-enyl 3-oxobutanoate
CID 151844428
4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate
CID 162510790

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate?
The IUPAC name of (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate (CID 169221871) is (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate?
The canonical SMILES for (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate is C=CC(=O)C(C)(C)C(=O)OC(=O)C(C)(C)C(=O)C=C.
What is the InChIKey of (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate?
The InChIKey is FBEYGYFHQAAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-7-9(15)13(3,4)11(17)19-12(18)14(5,6)10(16)8-2/h7-8H,1-2H2,3-6H3.
What are the key properties of (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate?
(2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate has a molecular weight of 266.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate is sourced from PubChem (CID 169221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).