[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate

C16H22O4 — CID 10660223

IUPAC[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
SMILESCC(=O)OC1(C2=CCCCO2)C(=O)C(C(C)(C)C)=C1C
InChIInChI=1S/C16H22O4/c1-10-13(15(3,4)5)14(18)16(10,20-11(2)17)12-8-6-7-9-19-12/h8H,6-7,9H2,1-5H3
InChIKeyCKZBCDGJUCXQOO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds2

About [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate

[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate (PubChem CID 10660223) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
PubChem CID10660223
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
SMILESCC(=O)OC1(C2=CCCCO2)C(=O)C(C(C)(C)C)=C1C
InChIInChI=1S/C16H22O4/c1-10-13(15(3,4)5)14(18)16(10,20-11(2)17)12-8-6-7-9-19-12/h8H,6-7,9H2,1-5H3
InChIKeyCKZBCDGJUCXQOO-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
CID 10849209
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391
Methyl 6,9-ditert-butyl-3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470693

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The IUPAC name of [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate (CID 10660223) is [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate.
What is the SMILES notation for [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The canonical SMILES for [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate is CC(=O)OC1(C2=CCCCO2)C(=O)C(C(C)(C)C)=C1C.
What is the InChIKey of [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The InChIKey is CKZBCDGJUCXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-13(15(3,4)5)14(18)16(10,20-11(2)17)12-8-6-7-9-19-12/h8H,6-7,9H2,1-5H3.
What are the key properties of [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate has a molecular weight of 278.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate is sourced from PubChem (CID 10660223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).