2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione

C13H14O4 — CID 15449040

IUPAC2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCC#CCOC(C)C1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C13H14O4/c1-4-5-6-17-9(2)10-7-12(15)13(16-3)8-11(10)14/h7-9H,6H2,1-3H3
InChIKeyUNZWNQZEUCEUHX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.02
Rot. Bonds4

About 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione

2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15449040) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15449040
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCC#CCOC(C)C1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C13H14O4/c1-4-5-6-17-9(2)10-7-12(15)13(16-3)8-11(10)14/h7-9H,6H2,1-3H3
InChIKeyUNZWNQZEUCEUHX-UHFFFAOYSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 15449040) is 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione is CC#CCOC(C)C1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is UNZWNQZEUCEUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-5-6-17-9(2)10-7-12(15)13(16-3)8-11(10)14/h7-9H,6H2,1-3H3.
What are the key properties of 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 234.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-2-ynoxyethyl)-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15449040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).