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

C10H15ClO4 — CID 12500888

IUPAC2-chloro-3,4,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=C(Cl)C(=O)C1(OCC)OCC
InChIInChI=1S/C10H15ClO4/c1-4-13-9-7(11)8(12)10(9,14-5-2)15-6-3/h4-6H2,1-3H3
InChIKeyPXLNMEXNAZDNOY-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.83
Rot. Bonds6

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

2-chloro-3,4,4-triethoxycyclobut-2-en-1-one (PubChem CID 12500888) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3,4,4-triethoxycyclobut-2-en-1-one
PubChem CID12500888
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name2-chloro-3,4,4-triethoxycyclobut-2-en-1-one
SMILESCCOC1=C(Cl)C(=O)C1(OCC)OCC
InChIInChI=1S/C10H15ClO4/c1-4-13-9-7(11)8(12)10(9,14-5-2)15-6-3/h4-6H2,1-3H3
InChIKeyPXLNMEXNAZDNOY-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one?
The IUPAC name of 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one (CID 12500888) is 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one is CCOC1=C(Cl)C(=O)C1(OCC)OCC.
What is the InChIKey of 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one?
The InChIKey is PXLNMEXNAZDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-4-13-9-7(11)8(12)10(9,14-5-2)15-6-3/h4-6H2,1-3H3.
What are the key properties of 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one?
2-chloro-3,4,4-triethoxycyclobut-2-en-1-one has a molecular weight of 234.68 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,4-triethoxycyclobut-2-en-1-one is sourced from PubChem (CID 12500888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).