3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid

C13H14O4 — CID 162787609

IUPAC3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid
SMILESCC(C)(C(C=O)=CC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H14O4/c1-13(2,10(8-14)7-12(16)17)9-3-5-11(15)6-4-9/h3-8,15H,1-2H3,(H,16,17)
InChIKeyLRXAGKVFOAECFD-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.88
Rot. Bonds4

About 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid

3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid (PubChem CID 162787609) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid
PubChem CID162787609
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid
SMILESCC(C)(C(C=O)=CC(=O)O)c1ccc(O)cc1
InChIInChI=1S/C13H14O4/c1-13(2,10(8-14)7-12(16)17)9-3-5-11(15)6-4-9/h3-8,15H,1-2H3,(H,16,17)
InChIKeyLRXAGKVFOAECFD-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-3-[2-(4-hydroxyphenyl)propan-2-yl]hexa-2,4-dienedioic acid
CID 139210699
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CID 22056978
bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 161471976
4-tert-butylphenol;cobalt
CID 174380967
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;titanium
CID 20801499
4-tert-butylphenol;nickel
CID 162056786
2-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 43753640
(3R)-3-(4-hydroxyphenyl)-3-phenylbutan-2-one
CID 86338935
bis(benzene-1,4-diol);carbonic acid
CID 68999082
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid?
The IUPAC name of 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid (CID 162787609) is 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid?
The canonical SMILES for 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid is CC(C)(C(C=O)=CC(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid?
The InChIKey is LRXAGKVFOAECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2,10(8-14)7-12(16)17)9-3-5-11(15)6-4-9/h3-8,15H,1-2H3,(H,16,17).
What are the key properties of 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid?
3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-(4-hydroxyphenyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 162787609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).