1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate

C24H42O4 — CID 91693356

IUPAC1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C24H42O4/c1-6-7-8-9-10-11-12-13-14-15-18-27-22(25)16-17-23(26)28-20-21(2)19-24(3,4)5/h14-17,21H,6-13,18-20H2,1-5H3/b15-14+,17-16+
InChIKeyPJGVABQJYMGKNQ-JLXBFWJWSA-N
MW394.60 g/mol
LogP6.40
Rot. Bonds15

About 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate

1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate (PubChem CID 91693356) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate
PubChem CID91693356
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate
SMILESCCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C24H42O4/c1-6-7-8-9-10-11-12-13-14-15-18-27-22(25)16-17-23(26)28-20-21(2)19-24(3,4)5/h14-17,21H,6-13,18-20H2,1-5H3/b15-14+,17-16+
InChIKeyPJGVABQJYMGKNQ-JLXBFWJWSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Caprylyl Eicosenoate
CID 76962468
ethyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437706
[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
CID 101023991
(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
CID 162875478
Dioleyl maleate
CID 20838730
Ethyl (E)-7-Acetyloxy-5,5-dimethyl-2-heptenoate
CID 5468051
Ethyl (E)-7-Acetyloxy-6,6-dimethyl-2-heptenoate
CID 5468053
[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
CID 10572498
(3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-pyran-6-one
CID 162885178
Hexadecyl tetradec-2-enoate
CID 71404585
Tetradecyl tetradec-2-enoate
CID 71404583
Tetradecyl hexadec-2-enoate
CID 71404584

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate (CID 91693356) is 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate is CCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate?
The InChIKey is PJGVABQJYMGKNQ-JLXBFWJWSA-N. The full InChI is InChI=1S/C24H42O4/c1-6-7-8-9-10-11-12-13-14-15-18-27-22(25)16-17-23(26)28-20-21(2)19-24(3,4)5/h14-17,21H,6-13,18-20H2,1-5H3/b15-14+,17-16+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate?
1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate has a molecular weight of 394.60 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 4-O-(2,4,4-trimethylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91693356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).