4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate

C21H36O5 — CID 91701416

IUPAC4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)=O
InChIInChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-19(3)18(2)22/h15-16,19H,4-14,17H2,1-3H3/b16-15+
InChIKeyUHFHZYBUDDBCBR-FOCLMDBBSA-N
MW368.51 g/mol
LogP4.92
Rot. Bonds16

About 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate

4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate (PubChem CID 91701416) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
PubChem CID91701416
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)=O
InChIInChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-19(3)18(2)22/h15-16,19H,4-14,17H2,1-3H3/b16-15+
InChIKeyUHFHZYBUDDBCBR-FOCLMDBBSA-N
XLogP4.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-O-(3-oxobutan-2-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91701417
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate (CID 91701416) is 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate is CCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)=O.
What is the InChIKey of 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate?
The InChIKey is UHFHZYBUDDBCBR-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-19(3)18(2)22/h15-16,19H,4-14,17H2,1-3H3/b16-15+.
What are the key properties of 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate?
4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate has a molecular weight of 368.51 g/mol, XLogP of 4.92, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate is sourced from PubChem (CID 91701416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).