1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate

C23H38O4 — CID 91698197

IUPAC1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
SMILESC#CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h2,18-19H,3,5-17,20-21H2,1H3/b19-18+
InChIKeyAJSMKIGTCVOODD-VHEBQXMUSA-N
MW378.55 g/mol
LogP5.74
Rot. Bonds18

About 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate

1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate (PubChem CID 91698197) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
PubChem CID91698197
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
SMILESC#CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h2,18-19H,3,5-17,20-21H2,1H3/b19-18+
InChIKeyAJSMKIGTCVOODD-VHEBQXMUSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-nonyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91701223
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
hexyl prop-2-ynyl carbonate
CID 22074798

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate?
The IUPAC name of 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate (CID 91698197) is 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate is C#CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate?
The InChIKey is AJSMKIGTCVOODD-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(25)19-18-22(24)26-20-4-2/h2,18-19H,3,5-17,20-21H2,1H3/b19-18+.
What are the key properties of 1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate?
1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate has a molecular weight of 378.55 g/mol, XLogP of 5.74, 18 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-prop-2-ynyl (E)-but-2-enedioate is sourced from PubChem (CID 91698197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).