5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid

C21H31NO3 — CID 143066673

IUPAC5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid
SMILESCCN(CC)C(=O)C(C1=C=C=CC=C1)C(C)(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C21H31NO3/c1-7-22(8-2)19(23)18(16-12-10-9-11-13-16)21(5,6)14-17(15(3)4)20(24)25/h9-10,12,15,17-18H,7-8,14H2,1-6H3,(H,24,25)
InChIKeyGSJPEUNMOPDLSA-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.05
Rot. Bonds9

About 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid

5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid (PubChem CID 143066673) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid
PubChem CID143066673
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid
SMILESCCN(CC)C(=O)C(C1=C=C=CC=C1)C(C)(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C21H31NO3/c1-7-22(8-2)19(23)18(16-12-10-9-11-13-16)21(5,6)14-17(15(3)4)20(24)25/h9-10,12,15,17-18H,7-8,14H2,1-6H3,(H,24,25)
InChIKeyGSJPEUNMOPDLSA-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic 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 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid?
The IUPAC name of 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid (CID 143066673) is 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid?
The canonical SMILES for 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid is CCN(CC)C(=O)C(C1=C=C=CC=C1)C(C)(C)CC(C(=O)O)C(C)C.
What is the InChIKey of 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid?
The InChIKey is GSJPEUNMOPDLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-7-22(8-2)19(23)18(16-12-10-9-11-13-16)21(5,6)14-17(15(3)4)20(24)25/h9-10,12,15,17-18H,7-8,14H2,1-6H3,(H,24,25).
What are the key properties of 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid?
5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,2,3,5-tetraen-1-yl-6-(diethylamino)-4,4-dimethyl-6-oxo-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 143066673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).