[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate

C15H20O4 — CID 10849209

IUPAC[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
SMILESCC(=O)OC1(C2=CCCO2)C(=O)C(C(C)(C)C)=C1C
InChIInChI=1S/C15H20O4/c1-9-12(14(3,4)5)13(17)15(9,19-10(2)16)11-7-6-8-18-11/h7H,6,8H2,1-5H3
InChIKeyLDSISQQYYMOTQH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds2

About [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate

[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate (PubChem CID 10849209) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate.

Molecular Properties

Compound Name[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
PubChem CID10849209
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
SMILESCC(=O)OC1(C2=CCCO2)C(=O)C(C(C)(C)C)=C1C
InChIInChI=1S/C15H20O4/c1-9-12(14(3,4)5)13(17)15(9,19-10(2)16)11-7-6-8-18-11/h7H,6,8H2,1-5H3
InChIKeyLDSISQQYYMOTQH-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[3-tert-butyl-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
CID 10660223
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844
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-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The IUPAC name of [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate (CID 10849209) is [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate.
What is the SMILES notation for [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The canonical SMILES for [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate is CC(=O)OC1(C2=CCCO2)C(=O)C(C(C)(C)C)=C1C.
What is the InChIKey of [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
The InChIKey is LDSISQQYYMOTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-12(14(3,4)5)13(17)15(9,19-10(2)16)11-7-6-8-18-11/h7H,6,8H2,1-5H3.
What are the key properties of [3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate?
[3-tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate has a molecular weight of 264.32 g/mol, XLogP of 2.54, 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-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate is sourced from PubChem (CID 10849209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).