(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate

C16H19O4- — CID 19864050

IUPAC(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/C(=O)[O-])CCc1ccccc1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-15(19)13(11-14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18)/p-1/b13-11+
InChIKeyBEWLIDDEOYXDFG-ACCUITESSA-M
MW275.32 g/mol
LogP1.64
Rot. Bonds5

About (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate

(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate (PubChem CID 19864050) has the molecular formula C16H19O4- and a molecular weight of 275.32 g/mol. Its IUPAC name is (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate.

Molecular Properties

Compound Name(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
PubChem CID19864050
Molecular FormulaC16H19O4-
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/C(=O)[O-])CCc1ccccc1
InChIInChI=1S/C16H20O4/c1-16(2,3)20-15(19)13(11-14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18)/p-1/b13-11+
InChIKeyBEWLIDDEOYXDFG-ACCUITESSA-M
XLogP1.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.64
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 (Z)-3,5-diphenylpent-2-enoate
CID 118672322
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
CID 101391400
tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
CID 163269959
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate?
The IUPAC name of (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate (CID 19864050) is (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate.
What is the SMILES notation for (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate?
The canonical SMILES for (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate is CC(C)(C)OC(=O)/C(=C/C(=O)[O-])CCc1ccccc1.
What is the InChIKey of (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate?
The InChIKey is BEWLIDDEOYXDFG-ACCUITESSA-M. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)20-15(19)13(11-14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,18)/p-1/b13-11+.
What are the key properties of (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate?
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate has a molecular weight of 275.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate is sourced from PubChem (CID 19864050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).