2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one

C14H24O4 — CID 19751793

IUPAC2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCOC1=C(OCCCC)C(O)(CC)C1=O
InChIInChI=1S/C14H24O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h16H,4-10H2,1-3H3
InChIKeyIPGBJFPDGWYKPU-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.56
Rot. Bonds9

About 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one

2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one (PubChem CID 19751793) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
PubChem CID19751793
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCOC1=C(OCCCC)C(O)(CC)C1=O
InChIInChI=1S/C14H24O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h16H,4-10H2,1-3H3
InChIKeyIPGBJFPDGWYKPU-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one (CID 19751793) is 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one is CCCCOC1=C(OCCCC)C(O)(CC)C1=O.
What is the InChIKey of 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one?
The InChIKey is IPGBJFPDGWYKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h16H,4-10H2,1-3H3.
What are the key properties of 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one?
2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one has a molecular weight of 256.34 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 19751793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).