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

C13H22O3 — CID 11128011

IUPAC2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(C)(OC)C1=O
InChIInChI=1S/C13H22O3/c1-6-7-8-10-11(14)13(4,15-5)12(10)16-9(2)3/h9H,6-8H2,1-5H3
InChIKeyQBAIPRNKGZIZFE-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds6

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

2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 11128011) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID11128011
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(C)(OC)C1=O
InChIInChI=1S/C13H22O3/c1-6-7-8-10-11(14)13(4,15-5)12(10)16-9(2)3/h9H,6-8H2,1-5H3
InChIKeyQBAIPRNKGZIZFE-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
3,4-Diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
CID 11128731
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
3-(2-Methylpropyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10352648
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10912392
2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844
4-Methoxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11447148
2-Butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715019
2-Butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072504
2-Butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072506

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 11128011) is 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC1=C(OC(C)C)C(C)(OC)C1=O.
What is the InChIKey of 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is QBAIPRNKGZIZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-8-10-11(14)13(4,15-5)12(10)16-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 11128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).