3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione

C14H14O3 — CID 22910857

IUPAC3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Oc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H14O3/c1-14(2,3)17-13-10(11(15)12(13)16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyUKWOYSQZKSBPCI-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.13
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione

3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 22910857) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID22910857
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Oc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H14O3/c1-14(2,3)17-13-10(11(15)12(13)16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyUKWOYSQZKSBPCI-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione (CID 22910857) is 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione is CC(C)(C)Oc1c(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is UKWOYSQZKSBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(2,3)17-13-10(11(15)12(13)16)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione?
3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 230.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22910857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).