(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate

C12H16O4 — CID 67884720

IUPAC(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate
SMILESCCC1(OC(C)=O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C12H16O4/c1-4-12(16-10(3)14)7-5-11(6-8-12)15-9(2)13/h5-7H,4,8H2,1-3H3
InChIKeyPPOYMEITGVBTQS-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds3

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

(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate (PubChem CID 67884720) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate
PubChem CID67884720
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate
SMILESCCC1(OC(C)=O)C=CC(OC(C)=O)=CC1
InChIInChI=1S/C12H16O4/c1-4-12(16-10(3)14)7-5-11(6-8-12)15-9(2)13/h5-7H,4,8H2,1-3H3
InChIKeyPPOYMEITGVBTQS-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate (CID 67884720) is (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate is CCC1(OC(C)=O)C=CC(OC(C)=O)=CC1.
What is the InChIKey of (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is PPOYMEITGVBTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-12(16-10(3)14)7-5-11(6-8-12)15-9(2)13/h5-7H,4,8H2,1-3H3.
What are the key properties of (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate?
(4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-4-ethylcyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 67884720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).