(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid

C12H14O3 — CID 66804491

IUPAC(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
SMILESCC/C=C(\Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O3/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h3-7,13H,2,8H2,1H3,(H,14,15)/b10-3+
InChIKeyNBHJQKFMCXQGKW-XCVCLJGOSA-N
MW206.24 g/mol
LogP2.36
Rot. Bonds4

About (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid

(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid (PubChem CID 66804491) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
PubChem CID66804491
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
SMILESCC/C=C(\Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14O3/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h3-7,13H,2,8H2,1H3,(H,14,15)/b10-3+
InChIKeyNBHJQKFMCXQGKW-XCVCLJGOSA-N
XLogP2.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
CID 66648835
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
CID 103268488
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
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
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
3-amino-1-(4-hydroxyphenyl)-3-methylbutan-2-one
CID 116560214
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
(E)-2-[(4-carbamoylphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804271

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid?
The IUPAC name of (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid (CID 66804491) is (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid?
The canonical SMILES for (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid is CC/C=C(\Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid?
The InChIKey is NBHJQKFMCXQGKW-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-10(12(14)15)8-9-4-6-11(13)7-5-9/h3-7,13H,2,8H2,1H3,(H,14,15)/b10-3+.
What are the key properties of (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid?
(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid is sourced from PubChem (CID 66804491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).