4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate

C15H24O5 — CID 162510790

IUPAC4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)C(C)(C)COC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-7-11(16)15(5,6)10-19-12(17)8-9-13(18)20-14(2,3)4/h7H,1,8-10H2,2-6H3
InChIKeyXSBVTBFNMZGNTC-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds7

About 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate

4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate (PubChem CID 162510790) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate
PubChem CID162510790
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)C(C)(C)COC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-7-11(16)15(5,6)10-19-12(17)8-9-13(18)20-14(2,3)4/h7H,1,8-10H2,2-6H3
InChIKeyXSBVTBFNMZGNTC-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035
Bis(3-oxopent-4-enyl) butanedioate
CID 57076740
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
(2,2-Dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate
CID 169221871
3-Methyl-4-oxo-4-(3-oxopent-4-enoxy)butanoic acid
CID 175183402

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate (CID 162510790) is 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate is C=CC(=O)C(C)(C)COC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate?
The InChIKey is XSBVTBFNMZGNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-11(16)15(5,6)10-19-12(17)8-9-13(18)20-14(2,3)4/h7H,1,8-10H2,2-6H3.
What are the key properties of 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate?
4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(2,2-dimethyl-3-oxopent-4-enyl) butanedioate is sourced from PubChem (CID 162510790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).