(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

C22H31NO5 — CID 11531220

IUPAC(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid
SMILESCC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1
InChIInChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+
InChIKeyKCSUEQGOSJTUAZ-YDFGWWAZSA-N
MW389.49 g/mol
LogP3.06
Rot. Bonds11

About (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid

(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid (PubChem CID 11531220) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid
PubChem CID11531220
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid
SMILESCC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1
InChIInChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+
InChIKeyKCSUEQGOSJTUAZ-YDFGWWAZSA-N
XLogP3.06
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid (CID 11531220) is (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid is CC(O)C(/C=C/C=C/C(=O)O)C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1.
What is the InChIKey of (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid?
The InChIKey is KCSUEQGOSJTUAZ-YDFGWWAZSA-N. The full InChI is InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+.
What are the key properties of (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid?
(2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid has a molecular weight of 389.49 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-12-(4-aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxododeca-2,4-dienoic acid is sourced from PubChem (CID 11531220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).