5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

C21H23NO6 — CID 87483188

IUPAC5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCOC.N#CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C11H9NO.C10H14O5/c12-9-3-1-2-4-10-5-7-11(13)8-6-10;1-7(9(11)12)4-5-8(2)10(13)15-6-14-3/h1-8,13H;4H,2,5-6H2,1,3H3,(H,11,12)
InChIKeyNWEPOAPAKSRQJG-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.60
Rot. Bonds8

About 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (PubChem CID 87483188) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
PubChem CID87483188
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCOC.N#CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C11H9NO.C10H14O5/c12-9-3-1-2-4-10-5-7-11(13)8-6-10;1-7(9(11)12)4-5-8(2)10(13)15-6-14-3/h1-8,13H;4H,2,5-6H2,1,3H3,(H,11,12)
InChIKeyNWEPOAPAKSRQJG-UHFFFAOYSA-N
XLogP3.60
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (CID 87483188) is 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCOC.N#CC=CC=Cc1ccc(O)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The InChIKey is NWEPOAPAKSRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO.C10H14O5/c12-9-3-1-2-4-10-5-7-11(13)8-6-10;1-7(9(11)12)4-5-8(2)10(13)15-6-14-3/h1-8,13H;4H,2,5-6H2,1,3H3,(H,11,12).
What are the key properties of 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 87483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).