(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid

C14H18O3 — CID 101358175

IUPAC(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
SMILESCCO/C(CCc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C14H18O3/c1-3-17-13(11(2)14(15)16)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,15,16)/b13-11+
InChIKeyZBGSDDDNKIBONQ-ACCUITESSA-N
MW234.29 g/mol
LogP3.01
Rot. Bonds6

About (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid

(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid (PubChem CID 101358175) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
PubChem CID101358175
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
SMILESCCO/C(CCc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C14H18O3/c1-3-17-13(11(2)14(15)16)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,15,16)/b13-11+
InChIKeyZBGSDDDNKIBONQ-ACCUITESSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.01
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)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
CID 101391400
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
CID 15527889
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
ethyl 2-imino-4-phenylbutanoate
CID 89001230
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid?
The IUPAC name of (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid (CID 101358175) is (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid?
The canonical SMILES for (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid is CCO/C(CCc1ccccc1)=C(\C)C(=O)O.
What is the InChIKey of (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid?
The InChIKey is ZBGSDDDNKIBONQ-ACCUITESSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-13(11(2)14(15)16)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,15,16)/b13-11+.
What are the key properties of (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid?
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid is sourced from PubChem (CID 101358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).