1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one

C14H22O4 — CID 58975884

IUPAC1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one
SMILESC=CC(=O)COCCCCCCOCC(=O)C=C
InChIInChI=1S/C14H22O4/c1-3-13(15)11-17-9-7-5-6-8-10-18-12-14(16)4-2/h3-4H,1-2,5-12H2
InChIKeyVOQNSOOLZNSWFG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.09
Rot. Bonds13

About 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one

1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one (PubChem CID 58975884) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one.

Molecular Properties

Compound Name1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one
PubChem CID58975884
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one
SMILESC=CC(=O)COCCCCCCOCC(=O)C=C
InChIInChI=1S/C14H22O4/c1-3-13(15)11-17-9-7-5-6-8-10-18-12-14(16)4-2/h3-4H,1-2,5-12H2
InChIKeyVOQNSOOLZNSWFG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one?
The IUPAC name of 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one (CID 58975884) is 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one.
What is the SMILES notation for 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one?
The canonical SMILES for 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one is C=CC(=O)COCCCCCCOCC(=O)C=C.
What is the InChIKey of 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one?
The InChIKey is VOQNSOOLZNSWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-13(15)11-17-9-7-5-6-8-10-18-12-14(16)4-2/h3-4H,1-2,5-12H2.
What are the key properties of 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one?
1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-oxobut-3-enoxy)hexoxy]but-3-en-2-one is sourced from PubChem (CID 58975884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).