methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate

C17H26O5 — CID 177416835

IUPACmethyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate
SMILESCCC(CC)OC1=C(OC(CC)CC)/C(=C\C(=O)OC)C1=O
InChIInChI=1S/C17H26O5/c1-6-11(7-2)21-16-13(10-14(18)20-5)15(19)17(16)22-12(8-3)9-4/h10-12H,6-9H2,1-5H3/b13-10-
InChIKeyHEKYRUKKJZXBAB-RAXLEYEMSA-N
MW310.39 g/mol
LogP3.29
Rot. Bonds9

About methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate

methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate (PubChem CID 177416835) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate
PubChem CID177416835
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate
SMILESCCC(CC)OC1=C(OC(CC)CC)/C(=C\C(=O)OC)C1=O
InChIInChI=1S/C17H26O5/c1-6-11(7-2)21-16-13(10-14(18)20-5)15(19)17(16)22-12(8-3)9-4/h10-12H,6-9H2,1-5H3/b13-10-
InChIKeyHEKYRUKKJZXBAB-RAXLEYEMSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate (CID 177416835) is methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate is CCC(CC)OC1=C(OC(CC)CC)/C(=C\C(=O)OC)C1=O.
What is the InChIKey of methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate?
The InChIKey is HEKYRUKKJZXBAB-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-11(7-2)21-16-13(10-14(18)20-5)15(19)17(16)22-12(8-3)9-4/h10-12H,6-9H2,1-5H3/b13-10-.
What are the key properties of methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate?
methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-oxo-2,3-di(pentan-3-yloxy)cyclobut-2-en-1-ylidene]acetate is sourced from PubChem (CID 177416835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).