3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one

C17H30O5 — CID 12500891

IUPAC3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one
SMILESCCCCOC1=C(OC)C(=O)C1(OCCCC)OCCCC
InChIInChI=1S/C17H30O5/c1-5-8-11-20-16-14(19-4)15(18)17(16,21-12-9-6-2)22-13-10-7-3/h5-13H2,1-4H3
InChIKeyNQYXZADCPAWSIZ-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.57
Rot. Bonds13

About 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one

3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one (PubChem CID 12500891) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one
PubChem CID12500891
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one
SMILESCCCCOC1=C(OC)C(=O)C1(OCCCC)OCCCC
InChIInChI=1S/C17H30O5/c1-5-8-11-20-16-14(19-4)15(18)17(16,21-12-9-6-2)22-13-10-7-3/h5-13H2,1-4H3
InChIKeyNQYXZADCPAWSIZ-UHFFFAOYSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one?
The IUPAC name of 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one (CID 12500891) is 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one.
What is the SMILES notation for 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one?
The canonical SMILES for 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one is CCCCOC1=C(OC)C(=O)C1(OCCCC)OCCCC.
What is the InChIKey of 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one?
The InChIKey is NQYXZADCPAWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-8-11-20-16-14(19-4)15(18)17(16,21-12-9-6-2)22-13-10-7-3/h5-13H2,1-4H3.
What are the key properties of 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one?
3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one has a molecular weight of 314.42 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-tributoxy-2-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 12500891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).