2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate

C18H22O5 — CID 72515310

IUPAC2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
SMILESCCC(C)C(=O)OCCOC(=O)C(=Cc1ccccc1)C(C)=O
InChIInChI=1S/C18H22O5/c1-4-13(2)17(20)22-10-11-23-18(21)16(14(3)19)12-15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyZYOCEHGSQNYUQC-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.79
Rot. Bonds8

About 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate

2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate (PubChem CID 72515310) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
PubChem CID72515310
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
SMILESCCC(C)C(=O)OCCOC(=O)C(=Cc1ccccc1)C(C)=O
InChIInChI=1S/C18H22O5/c1-4-13(2)17(20)22-10-11-23-18(21)16(14(3)19)12-15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyZYOCEHGSQNYUQC-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
CID 69075917
ethyl 2-methylbutanoate;styrene
CID 91021086
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
bromo 2-benzylidene-3-methylpentanoate
CID 174576332
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate?
The IUPAC name of 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate (CID 72515310) is 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate.
What is the SMILES notation for 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate?
The canonical SMILES for 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate is CCC(C)C(=O)OCCOC(=O)C(=Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate?
The InChIKey is ZYOCEHGSQNYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-13(2)17(20)22-10-11-23-18(21)16(14(3)19)12-15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate?
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate has a molecular weight of 318.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate is sourced from PubChem (CID 72515310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).