(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid

C16H23NO2 — CID 10682843

IUPAC(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(N)cc(C)c(C)c1C)CCC(=O)O
InChIInChI=1S/C16H23NO2/c1-10(6-8-16(18)19)5-7-14-13(4)12(3)11(2)9-15(14)17/h5,9H,6-8,17H2,1-4H3,(H,18,19)/b10-5+
InChIKeyUXHJGKAYJVRPIZ-BJMVGYQFSA-N
MW261.36 g/mol
LogP3.55
Rot. Bonds5

About (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid

(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10682843) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10682843
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESC/C(=C\Cc1c(N)cc(C)c(C)c1C)CCC(=O)O
InChIInChI=1S/C16H23NO2/c1-10(6-8-16(18)19)5-7-14-13(4)12(3)11(2)9-15(14)17/h5,9H,6-8,17H2,1-4H3,(H,18,19)/b10-5+
InChIKeyUXHJGKAYJVRPIZ-BJMVGYQFSA-N
XLogP3.55
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid (CID 10682843) is (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid is C/C(=C\Cc1c(N)cc(C)c(C)c1C)CCC(=O)O.
What is the InChIKey of (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is UXHJGKAYJVRPIZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10(6-8-16(18)19)5-7-14-13(4)12(3)11(2)9-15(14)17/h5,9H,6-8,17H2,1-4H3,(H,18,19)/b10-5+.
What are the key properties of (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(6-amino-2,3,4-trimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10682843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).