1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate

C12H18O2 — CID 134864840

IUPAC1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CC=C(C)C=C1C
InChIInChI=1S/C12H18O2/c1-8-5-6-12(9(2)7-8)10(3)14-11(4)13/h5,7,10,12H,6H2,1-4H3
InChIKeyKLMGDSBZQBHUKM-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate

1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate (PubChem CID 134864840) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate
PubChem CID134864840
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CC=C(C)C=C1C
InChIInChI=1S/C12H18O2/c1-8-5-6-12(9(2)7-8)10(3)14-11(4)13/h5,7,10,12H,6H2,1-4H3
InChIKeyKLMGDSBZQBHUKM-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate?
The IUPAC name of 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate (CID 134864840) is 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate.
What is the SMILES notation for 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate?
The canonical SMILES for 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate is CC(=O)OC(C)C1CC=C(C)C=C1C.
What is the InChIKey of 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate?
The InChIKey is KLMGDSBZQBHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-5-6-12(9(2)7-8)10(3)14-11(4)13/h5,7,10,12H,6H2,1-4H3.
What are the key properties of 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate?
1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate is sourced from PubChem (CID 134864840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).