tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate

C18H22O4 — CID 142413075

IUPACtert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CC(=Cc2ccccc2)COC1=O
InChIInChI=1S/C18H22O4/c1-18(2,3)22-16(19)11-15-10-14(12-21-17(15)20)9-13-7-5-4-6-8-13/h4-9,15H,10-12H2,1-3H3
InChIKeyBUXAYALPCZNSSP-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate

tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate (PubChem CID 142413075) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
PubChem CID142413075
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nametert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1CC(=Cc2ccccc2)COC1=O
InChIInChI=1S/C18H22O4/c1-18(2,3)22-16(19)11-15-10-14(12-21-17(15)20)9-13-7-5-4-6-8-13/h4-9,15H,10-12H2,1-3H3
InChIKeyBUXAYALPCZNSSP-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
CID 100949437
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl (3R)-3-[(4E)-4-benzylidene-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluorohexanoate
CID 162591196
tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate
CID 170702777
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
CID 134167886
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate (CID 142413075) is tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate is CC(C)(C)OC(=O)CC1CC(=Cc2ccccc2)COC1=O.
What is the InChIKey of tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate?
The InChIKey is BUXAYALPCZNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-18(2,3)22-16(19)11-15-10-14(12-21-17(15)20)9-13-7-5-4-6-8-13/h4-9,15H,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate?
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate has a molecular weight of 302.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate is sourced from PubChem (CID 142413075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).