1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate

C23H42O5 — CID 54723372

IUPAC1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(\O)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2/h24H,4-19H2,1-3H3/b21-20+
InChIKeyDLBHDDYNOOLEJJ-QZQOTICOSA-N
MW398.58 g/mol
LogP6.41
Rot. Bonds18

About 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate

1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate (PubChem CID 54723372) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate
PubChem CID54723372
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(\O)C(=O)OCC
InChIInChI=1S/C23H42O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2/h24H,4-19H2,1-3H3/b21-20+
InChIKeyDLBHDDYNOOLEJJ-QZQOTICOSA-N
XLogP6.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate (CID 54723372) is 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate is CCCCCCCCCCCCCCCC/C(C(=O)OC)=C(\O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate?
The InChIKey is DLBHDDYNOOLEJJ-QZQOTICOSA-N. The full InChI is InChI=1S/C23H42O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2/h24H,4-19H2,1-3H3/b21-20+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate?
1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate has a molecular weight of 398.58 g/mol, XLogP of 6.41, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-3-hexadecyl-2-hydroxybut-2-enedioate is sourced from PubChem (CID 54723372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).