(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate

C11H16O2 — CID 154093800

IUPAC(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5-6H,7H2,1-4H3
InChIKeyQDKJCSMRTUJJAM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.81
Rot. Bonds1

About (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate

(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate (PubChem CID 154093800) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate
PubChem CID154093800
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)=CC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5-6H,7H2,1-4H3
InChIKeyQDKJCSMRTUJJAM-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate?
The IUPAC name of (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate (CID 154093800) is (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate.
What is the SMILES notation for (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate?
The canonical SMILES for (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate is CC(=O)OC1=CC(C)=CC(C)(C)C1.
What is the InChIKey of (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate?
The InChIKey is QDKJCSMRTUJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5-6H,7H2,1-4H3.
What are the key properties of (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate?
(3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate has a molecular weight of 180.25 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethylcyclohexa-1,3-dien-1-yl) acetate is sourced from PubChem (CID 154093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).