(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid

C18H25NO4 — CID 11529828

IUPAC(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid
SMILESC/C(=C\C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+
InChIKeyZFJQEOCQSGFKLB-UKTHLTGXSA-N
MW319.40 g/mol
LogP2.90
Rot. Bonds8

About (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid

(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid (PubChem CID 11529828) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid.

Molecular Properties

Compound Name(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid
PubChem CID11529828
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid
SMILESC/C(=C\C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+
InChIKeyZFJQEOCQSGFKLB-UKTHLTGXSA-N
XLogP2.90
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid?
The IUPAC name of (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid (CID 11529828) is (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid.
What is the SMILES notation for (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid?
The canonical SMILES for (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid is C/C(=C\C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid?
The InChIKey is ZFJQEOCQSGFKLB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+.
What are the key properties of (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid?
(E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid is sourced from PubChem (CID 11529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).