3-ethoxycarbonyl-5-phenylpent-2-enoic acid

C14H16O4 — CID 54034231

IUPAC3-ethoxycarbonyl-5-phenylpent-2-enoic acid
SMILESCCOC(=O)C(=CC(=O)O)CCc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(17)12(10-13(15)16)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16)
InChIKeyLHTPTIOKKZSCOA-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.19
Rot. Bonds6

About 3-ethoxycarbonyl-5-phenylpent-2-enoic acid

3-ethoxycarbonyl-5-phenylpent-2-enoic acid (PubChem CID 54034231) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-phenylpent-2-enoic acid
PubChem CID54034231
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-ethoxycarbonyl-5-phenylpent-2-enoic acid
SMILESCCOC(=O)C(=CC(=O)O)CCc1ccccc1
InChIInChI=1S/C14H16O4/c1-2-18-14(17)12(10-13(15)16)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16)
InChIKeyLHTPTIOKKZSCOA-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
(Z)-3-ethoxycarbonyloct-2-enoic acid
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ethyl 2-benzhydrylidene-4-phenylbutanoate
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ethyl 2-imino-4-phenylbutanoate
CID 89001230
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
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diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl 3-phenylpropanoate;propanal
CID 90891703
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-phenylpent-2-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-phenylpent-2-enoic acid (CID 54034231) is 3-ethoxycarbonyl-5-phenylpent-2-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-phenylpent-2-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-phenylpent-2-enoic acid is CCOC(=O)C(=CC(=O)O)CCc1ccccc1.
What is the InChIKey of 3-ethoxycarbonyl-5-phenylpent-2-enoic acid?
The InChIKey is LHTPTIOKKZSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-14(17)12(10-13(15)16)9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-5-phenylpent-2-enoic acid?
3-ethoxycarbonyl-5-phenylpent-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-phenylpent-2-enoic acid is sourced from PubChem (CID 54034231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).