(4-ethylcyclohexa-2,4-dien-1-yl) acetate

C10H14O2 — CID 70281507

IUPAC(4-ethylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-6,10H,3,7H2,1-2H3
InChIKeyBCOPQZRJYOPQOR-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds2

About (4-ethylcyclohexa-2,4-dien-1-yl) acetate

(4-ethylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 70281507) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4-ethylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-ethylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID70281507
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4-ethylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-6,10H,3,7H2,1-2H3
InChIKeyBCOPQZRJYOPQOR-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-ethylcyclohexa-2,4-dien-1-yl) acetate (CID 70281507) is (4-ethylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-ethylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-ethylcyclohexa-2,4-dien-1-yl) acetate is CCC1=CCC(OC(C)=O)C=C1.
What is the InChIKey of (4-ethylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is BCOPQZRJYOPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-6,10H,3,7H2,1-2H3.
What are the key properties of (4-ethylcyclohexa-2,4-dien-1-yl) acetate?
(4-ethylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 166.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 70281507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).