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

C10H12O2 — CID 91166638

IUPAC(4-ethenylcyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-6,10H,1,7H2,2H3
InChIKeyLHOJRWCCELJWBR-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

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

(4-ethenylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 91166638) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4-ethenylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-ethenylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID91166638
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4-ethenylcyclohexa-2,4-dien-1-yl) acetate
SMILESC=CC1=CCC(OC(C)=O)C=C1
InChIInChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-6,10H,1,7H2,2H3
InChIKeyLHOJRWCCELJWBR-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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-ethenylcyclohexa-2,4-dien-1-yl) acetate (CID 91166638) is (4-ethenylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-ethenylcyclohexa-2,4-dien-1-yl) acetate is C=CC1=CCC(OC(C)=O)C=C1.
What is the InChIKey of (4-ethenylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is LHOJRWCCELJWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-6,10H,1,7H2,2H3.
What are the key properties of (4-ethenylcyclohexa-2,4-dien-1-yl) acetate?
(4-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 (4-ethenylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 91166638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).