1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone

C12H18O — CID 10856047

IUPAC1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C12H18O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-7,11H,8H2,1-4H3
InChIKeyJAXLCVMYKNBECV-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds1

About 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone

1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 10856047) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
PubChem CID10856047
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C12H18O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-7,11H,8H2,1-4H3
InChIKeyJAXLCVMYKNBECV-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone (CID 10856047) is 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=CCC(C(C)(C)C)C=C1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is JAXLCVMYKNBECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-7,11H,8H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone?
1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 178.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 10856047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).