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

C10H12O2 — CID 22166247

IUPAC(1-ethenylcyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1(OC(C)=O)C=CC=CC1
InChIInChI=1S/C10H12O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-7H,1,8H2,2H3
InChIKeyKHCZJMONNGDRHW-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

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

(1-ethenylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 22166247) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1-ethenylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-ethenylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID22166247
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1-ethenylcyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1(OC(C)=O)C=CC=CC1
InChIInChI=1S/C10H12O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-7H,1,8H2,2H3
InChIKeyKHCZJMONNGDRHW-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-ethenylcyclohexa-2,4-dien-1-yl) acetate (CID 22166247) is (1-ethenylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-ethenylcyclohexa-2,4-dien-1-yl) acetate is C=CC1(OC(C)=O)C=CC=CC1.
What is the InChIKey of (1-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is KHCZJMONNGDRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-7H,1,8H2,2H3.
What are the key properties of (1-ethenylcyclohexa-2,4-dien-1-yl) acetate?
(1-ethenylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 22166247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).