3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C11H12O4 — CID 10420566

IUPAC3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCOCC#Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H12O4/c1-7(2)15-11-8(5-4-6-14-3)9(12)10(11)13/h7H,6H2,1-3H3
InChIKeyJLUCLTGTVPHLCK-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.07
Rot. Bonds3

About 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10420566) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10420566
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCOCC#Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H12O4/c1-7(2)15-11-8(5-4-6-14-3)9(12)10(11)13/h7H,6H2,1-3H3
InChIKeyJLUCLTGTVPHLCK-UHFFFAOYSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10420566) is 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is COCC#Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is JLUCLTGTVPHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(2)15-11-8(5-4-6-14-3)9(12)10(11)13/h7H,6H2,1-3H3.
What are the key properties of 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 208.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10420566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).