2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

C13H22O3 — CID 11138844

IUPAC2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(C(C)(C)C)=C1OC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)16-11-9(12(3,4)5)10(14)13(11,6)15-7/h8H,1-7H3
InChIKeyLFJXCNIUKCDYDA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds3

About 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 11138844) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID11138844
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(C(C)(C)C)=C1OC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)16-11-9(12(3,4)5)10(14)13(11,6)15-7/h8H,1-7H3
InChIKeyLFJXCNIUKCDYDA-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
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
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10560292
3,4-dimethoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10750941
3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10822346
2-Butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11128011
2-Tert-butyl-3,4,4-trimethoxycyclobut-2-en-1-one
CID 11148585
4-Methoxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11447148
2-Tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11806011
2-Tert-butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715020

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 11138844) is 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is COC1(C)C(=O)C(C(C)(C)C)=C1OC(C)C.
What is the InChIKey of 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is LFJXCNIUKCDYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)16-11-9(12(3,4)5)10(14)13(11,6)15-7/h8H,1-7H3.
What are the key properties of 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 11138844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).