2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid

C13H14O5 — CID 66648835

IUPAC2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
SMILESCCC(C(=O)O)=C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H14O5/c1-2-10(12(15)16)11(13(17)18)7-8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLKCQQEALLWOZQX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.81
Rot. Bonds5

About 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid

2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid (PubChem CID 66648835) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
PubChem CID66648835
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
SMILESCCC(C(=O)O)=C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H14O5/c1-2-10(12(15)16)11(13(17)18)7-8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLKCQQEALLWOZQX-UHFFFAOYSA-N
XLogP1.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)propan-2-one
CID 7019274
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
CID 66804491
CID 66648455
CID 66648455
3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
CID 51059361
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
2-[ethyl-[2-(4-hydroxyphenyl)acetyl]amino]propanoic acid
CID 136552804
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid?
The IUPAC name of 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid (CID 66648835) is 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid.
What is the SMILES notation for 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid?
The canonical SMILES for 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid is CCC(C(=O)O)=C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid?
The InChIKey is LKCQQEALLWOZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-10(12(15)16)11(13(17)18)7-8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid?
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid has a molecular weight of 250.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 66648835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).