tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C20H26O4 — CID 68895336

IUPACtert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26O4/c1-19(2,3)23-17(21)13-11-15-7-9-16(10-8-15)12-14-18(22)24-20(4,5)6/h7-14H,1-6H3
InChIKeyZFNOBBMZBKQEIC-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 68895336) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID68895336
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Nametert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H26O4/c1-19(2,3)23-17(21)13-11-15-7-9-16(10-8-15)12-14-18(22)24-20(4,5)6/h7-14H,1-6H3
InChIKeyZFNOBBMZBKQEIC-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
CID 126744440
tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
CID 102146153
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 141366675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 68895336) is tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C=CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is ZFNOBBMZBKQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2,3)23-17(21)13-11-15-7-9-16(10-8-15)12-14-18(22)24-20(4,5)6/h7-14H,1-6H3.
What are the key properties of tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68895336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).