1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate

C25H44O4 — CID 91694447

IUPAC1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h18-19H,2,4-17,20-22H2,1,3H3/b19-18+
InChIKeyGQHTXJIFMBTDTO-VHEBQXMUSA-N
MW408.62 g/mol
LogP7.08
Rot. Bonds20

About 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate

1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate (PubChem CID 91694447) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate
PubChem CID91694447
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h18-19H,2,4-17,20-22H2,1,3H3/b19-18+
InChIKeyGQHTXJIFMBTDTO-VHEBQXMUSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.08
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

Di-n-octyl maleate
CID 6433353
Sodium Stearyl Fumarate
CID 23665634
2-Butenoic acid, octyl ester
CID 90848
2-Butenedioic acid (2E)-, 1,4-dioctyl ester
CID 5462693
Ditridecyl fumarate
CID 6436346
Dibehenyl Fumarate
CID 6365474
Caprylyl Eicosenoate
CID 76962468
Didodecyl maleate
CID 5354846
2-Butenedioic acid (2Z)-, 1,4-ditridecyl ester
CID 6437427
Dioctadecyl fumarate
CID 6436351
1,4-Didecyl (2Z)-2-butenedioate
CID 5354345
Dilauryl fumarate
CID 5846714

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate (CID 91694447) is 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate is C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate?
The InChIKey is GQHTXJIFMBTDTO-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h18-19H,2,4-17,20-22H2,1,3H3/b19-18+.
What are the key properties of 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate?
1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate has a molecular weight of 408.62 g/mol, XLogP of 7.08, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 4-O-(3-methylbut-3-enyl) (E)-but-2-enedioate is sourced from PubChem (CID 91694447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).