(E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid

C31H41NO4 — CID 143366104

About (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid

(E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid (PubChem CID 143366104) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid.

Molecular Properties

• Compound Name: (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid
• PubChem CID: 143366104
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid
• SMILES: CCC(CC)(c1ccc(/C(C)=C/C(=C\N)CC(=O)O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C31H41NO4/c1-8-31(9-2,26-14-15-27(22(4)17-26)36-20-28(33)30(5,6)7)25-12-10-24(11-13-25)21(3)16-23(19-32)18-29(34)35/h10-17,19H,8-9,18,20,32H2,1-7H3,(H,34,35)/b21-16+,23-19+
• InChIKey: HEERIXVLRSYHFM-TWWRIKLISA-N
• XLogP: 6.82
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid?

The IUPAC name of (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid (CID 143366104) is (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid.

What is the SMILES notation for (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid?

The canonical SMILES for (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid is CCC(CC)(c1ccc(/C(C)=C/C(=C\N)CC(=O)O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.

What is the InChIKey of (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid?

The InChIKey is HEERIXVLRSYHFM-TWWRIKLISA-N. The full InChI is InChI=1S/C31H41NO4/c1-8-31(9-2,26-14-15-27(22(4)17-26)36-20-28(33)30(5,6)7)25-12-10-24(11-13-25)21(3)16-23(19-32)18-29(34)35/h10-17,19H,8-9,18,20,32H2,1-7H3,(H,34,35)/b21-16+,23-19+.

What are the key properties of (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid?

(E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid has a molecular weight of 491.67 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid is sourced from PubChem (CID 143366104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).