4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one

C22H38O3 — CID 140975481

IUPAC4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCC)OC(CCCCCCC)C(=O)C=C
InChIInChI=1S/C22H38O3/c1-5-9-11-13-15-17-21(19(23)7-3)25-22(20(24)8-4)18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-18H2,1-2H3
InChIKeyUFAMISJXFLLIBL-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.97
Rot. Bonds18

About 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one

4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one (PubChem CID 140975481) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one.

Molecular Properties

Compound Name4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
PubChem CID140975481
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
SMILESC=CC(=O)C(CCCCCCC)OC(CCCCCCC)C(=O)C=C
InChIInChI=1S/C22H38O3/c1-5-9-11-13-15-17-21(19(23)7-3)25-22(20(24)8-4)18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-18H2,1-2H3
InChIKeyUFAMISJXFLLIBL-UHFFFAOYSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

4-aminononadec-1-en-3-one
CID 141408197
4-aminotridec-1-en-3-one
CID 168863817
4-methylnon-1-en-3-one
CID 24974485
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-hydroxyoctyl prop-2-enoate
CID 22340227
heptadecan-8-yl prop-2-enoate
CID 121420657
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
octadecan-6-yl prop-2-enoate
CID 91523695
7-amino-2-prop-2-enoyldodecanoic acid
CID 175183655
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
tridecan-5-yl prop-2-enoate
CID 141073146

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one?
The IUPAC name of 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one (CID 140975481) is 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one.
What is the SMILES notation for 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one?
The canonical SMILES for 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one is C=CC(=O)C(CCCCCCC)OC(CCCCCCC)C(=O)C=C.
What is the InChIKey of 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one?
The InChIKey is UFAMISJXFLLIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-5-9-11-13-15-17-21(19(23)7-3)25-22(20(24)8-4)18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-18H2,1-2H3.
What are the key properties of 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one?
4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one has a molecular weight of 350.54 g/mol, XLogP of 5.97, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one is sourced from PubChem (CID 140975481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).