(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate

C12H16O4 — CID 59051389

IUPAC(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)(C)C=C(OC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-8(13)15-10-5-11(16-9(2)14)7-12(3,4)6-10/h6-7H,5H2,1-4H3
InChIKeyLWLJMOOUQCRXEO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.31
Rot. Bonds2

About (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate

(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 59051389) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID59051389
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)(C)C=C(OC(C)=O)C1
InChIInChI=1S/C12H16O4/c1-8(13)15-10-5-11(16-9(2)14)7-12(3,4)6-10/h6-7H,5H2,1-4H3
InChIKeyLWLJMOOUQCRXEO-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate (CID 59051389) is (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate is CC(=O)OC1=CC(C)(C)C=C(OC(C)=O)C1.
What is the InChIKey of (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is LWLJMOOUQCRXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)15-10-5-11(16-9(2)14)7-12(3,4)6-10/h6-7H,5H2,1-4H3.
What are the key properties of (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate?
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 59051389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).