6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid

C19H29NO4 — CID 123782759

IUPAC6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid
SMILESCC1(OC(C)(C)CC(C)(C)C(N)=O)C=CC=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C19H29NO4/c1-16(2,14(20)21)13-17(3,4)24-19(6)10-8-7-9-18(5,11-12-19)15(22)23/h7-12H,13H2,1-6H3,(H2,20,21)(H,22,23)
InChIKeyTWGCTFGXPYWQOQ-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.21
Rot. Bonds6

About 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid

6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid (PubChem CID 123782759) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid.

Molecular Properties

Compound Name6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid
PubChem CID123782759
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid
SMILESCC1(OC(C)(C)CC(C)(C)C(N)=O)C=CC=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C19H29NO4/c1-16(2,14(20)21)13-17(3,4)24-19(6)10-8-7-9-18(5,11-12-19)15(22)23/h7-12H,13H2,1-6H3,(H2,20,21)(H,22,23)
InChIKeyTWGCTFGXPYWQOQ-UHFFFAOYSA-N
XLogP3.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid?
The IUPAC name of 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid (CID 123782759) is 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid.
What is the SMILES notation for 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid?
The canonical SMILES for 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid is CC1(OC(C)(C)CC(C)(C)C(N)=O)C=CC=CC(C)(C(=O)O)C=C1.
What is the InChIKey of 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid?
The InChIKey is TWGCTFGXPYWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-16(2,14(20)21)13-17(3,4)24-19(6)10-8-7-9-18(5,11-12-19)15(22)23/h7-12H,13H2,1-6H3,(H2,20,21)(H,22,23).
What are the key properties of 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid?
6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid has a molecular weight of 335.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid is sourced from PubChem (CID 123782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).