(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid

C16H22O3 — CID 101391400

IUPAC(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
SMILESC/C(C(=O)O)=C(/CCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(15(17)18)14(19-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,18)/b14-12+
InChIKeyWQDRBFWUBDYLSM-WYMLVPIESA-N
MW262.35 g/mol
LogP3.79
Rot. Bonds5

About (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid

(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid (PubChem CID 101391400) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
PubChem CID101391400
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
SMILESC/C(C(=O)O)=C(/CCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(15(17)18)14(19-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,18)/b14-12+
InChIKeyWQDRBFWUBDYLSM-WYMLVPIESA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl 3-phenylpropyl carbonate
CID 24789021
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 7-(3-phenylpropanoylsulfanyl)heptanoate
CID 163269959
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid (CID 101391400) is (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid is C/C(C(=O)O)=C(/CCc1ccccc1)OC(C)(C)C.
What is the InChIKey of (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid?
The InChIKey is WQDRBFWUBDYLSM-WYMLVPIESA-N. The full InChI is InChI=1S/C16H22O3/c1-12(15(17)18)14(19-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,18)/b14-12+.
What are the key properties of (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid?
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid is sourced from PubChem (CID 101391400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).