3,4,4-triethoxycyclobut-2-en-1-one

C10H16O4 — CID 12561625

IUPAC3,4,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=CC(=O)C1(OCC)OCC
InChIInChI=1S/C10H16O4/c1-4-12-9-7-8(11)10(9,13-5-2)14-6-3/h7H,4-6H2,1-3H3
InChIKeyXHSDLOITHVCYAJ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds6

About 3,4,4-triethoxycyclobut-2-en-1-one

3,4,4-triethoxycyclobut-2-en-1-one (PubChem CID 12561625) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3,4,4-triethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4,4-triethoxycyclobut-2-en-1-one
PubChem CID12561625
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3,4,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=CC(=O)C1(OCC)OCC
InChIInChI=1S/C10H16O4/c1-4-12-9-7-8(11)10(9,13-5-2)14-6-3/h7H,4-6H2,1-3H3
InChIKeyXHSDLOITHVCYAJ-UHFFFAOYSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-3,4,4-triethoxycyclobut-2-en-1-one
CID 12500888
3,4,4-Triethoxy-2-methylsulfanylcyclobut-2-en-1-one
CID 12500889
3,4-Dimethoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894411
3,4-Diethoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894412
3,4-Dibutoxy-4-methoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894413
3,4,4-Trimethoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894414
3,4-Diethoxy-4-methoxy-2-prop-2-enoxycyclobut-2-en-1-one
CID 101894415
3,4-Dibutoxy-2,4-bis(2-methylprop-2-enoxy)cyclobut-2-en-1-one
CID 101894416
3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
CID 101894417
1,2-Dibutoxy-5,10-dioxaspiro[3.6]deca-1,7-dien-3-one
CID 135024069
3,4,4-Trimethoxycyclobut-2-en-1-one
CID 10103398
2,3,4,4-Tetraethoxycyclobut-2-en-1-one
CID 12500887

Frequently Asked Questions

What is the IUPAC name of 3,4,4-triethoxycyclobut-2-en-1-one?
The IUPAC name of 3,4,4-triethoxycyclobut-2-en-1-one (CID 12561625) is 3,4,4-triethoxycyclobut-2-en-1-one.
What is the SMILES notation for 3,4,4-triethoxycyclobut-2-en-1-one?
The canonical SMILES for 3,4,4-triethoxycyclobut-2-en-1-one is CCOC1=CC(=O)C1(OCC)OCC.
What is the InChIKey of 3,4,4-triethoxycyclobut-2-en-1-one?
The InChIKey is XHSDLOITHVCYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-12-9-7-8(11)10(9,13-5-2)14-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 3,4,4-triethoxycyclobut-2-en-1-one?
3,4,4-triethoxycyclobut-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-triethoxycyclobut-2-en-1-one is sourced from PubChem (CID 12561625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).