(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid

C13H16O4 — CID 23807583

IUPAC(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,8-7-11(15)16)12(17)9-3-5-10(14)6-4-9/h3-8,12,14,17H,1-2H3,(H,15,16)/b8-7+/t12-/m1/s1
InChIKeyMMGBIAIPTCQCAK-ABZNLYFFSA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds4

About (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid

(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid (PubChem CID 23807583) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid
PubChem CID23807583
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,8-7-11(15)16)12(17)9-3-5-10(14)6-4-9/h3-8,12,14,17H,1-2H3,(H,15,16)/b8-7+/t12-/m1/s1
InChIKeyMMGBIAIPTCQCAK-ABZNLYFFSA-N
XLogP2.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
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

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CID 97790
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CID 5472440
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CID 676946
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CID 637753
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CID 12018904
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CID 689095
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CID 322
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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid (CID 23807583) is (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid is CC(C)(/C=C/C(=O)O)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid?
The InChIKey is MMGBIAIPTCQCAK-ABZNLYFFSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,8-7-11(15)16)12(17)9-3-5-10(14)6-4-9/h3-8,12,14,17H,1-2H3,(H,15,16)/b8-7+/t12-/m1/s1.
What are the key properties of (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid?
(E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-5-(4-hydroxyphenyl)-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 23807583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).