(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate

C13H21NO2 — CID 123695447

IUPAC(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate
SMILESCC1=CC(C)CC(C)=C1OC(=O)CN(C)C
InChIInChI=1S/C13H21NO2/c1-9-6-10(2)13(11(3)7-9)16-12(15)8-14(4)5/h6,9H,7-8H2,1-5H3
InChIKeyWARFCQGOFQVITR-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.35
Rot. Bonds3

About (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate

(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate (PubChem CID 123695447) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate
PubChem CID123695447
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate
SMILESCC1=CC(C)CC(C)=C1OC(=O)CN(C)C
InChIInChI=1S/C13H21NO2/c1-9-6-10(2)13(11(3)7-9)16-12(15)8-14(4)5/h6,9H,7-8H2,1-5H3
InChIKeyWARFCQGOFQVITR-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate?
The IUPAC name of (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate (CID 123695447) is (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate.
What is the SMILES notation for (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate?
The canonical SMILES for (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate is CC1=CC(C)CC(C)=C1OC(=O)CN(C)C.
What is the InChIKey of (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate?
The InChIKey is WARFCQGOFQVITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-6-10(2)13(11(3)7-9)16-12(15)8-14(4)5/h6,9H,7-8H2,1-5H3.
What are the key properties of (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate?
(2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate has a molecular weight of 223.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexa-1,5-dien-1-yl) 2-(dimethylamino)acetate is sourced from PubChem (CID 123695447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).