4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate

C22H40O4 — CID 91698704

IUPAC4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-6-7-8-9-10-11-12-13-14-15-18-25-20(23)16-17-21(24)26-19(2)22(3,4)5/h16-17,19H,6-15,18H2,1-5H3/b17-16+
InChIKeyQYYKLNNWRUGSLF-WUKNDPDISA-N
MW368.56 g/mol
LogP5.98
Rot. Bonds14

About 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate

4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91698704) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91698704
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C22H40O4/c1-6-7-8-9-10-11-12-13-14-15-18-25-20(23)16-17-21(24)26-19(2)22(3,4)5/h16-17,19H,6-15,18H2,1-5H3/b17-16+
InChIKeyQYYKLNNWRUGSLF-WUKNDPDISA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.98
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'}

Analyze 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-(3,3-dimethylbutan-2-yl) 1-O-nonadecyl (E)-but-2-enedioate
CID 91698606
4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91698709
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91698680
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate (CID 91698704) is 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is QYYKLNNWRUGSLF-WUKNDPDISA-N. The full InChI is InChI=1S/C22H40O4/c1-6-7-8-9-10-11-12-13-14-15-18-25-20(23)16-17-21(24)26-19(2)22(3,4)5/h16-17,19H,6-15,18H2,1-5H3/b17-16+.
What are the key properties of 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 368.56 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91698704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).