1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate

C25H44O6 — CID 134872689

IUPAC1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C25H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(26)23(24(27)29-2)25(28)31-22-19-16-17-20-30-22/h22-23H,3-20H2,1-2H3
InChIKeySIGNNZLSONNRIN-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.90
Rot. Bonds18

About 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate

1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate (PubChem CID 134872689) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate
PubChem CID134872689
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C25H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(26)23(24(27)29-2)25(28)31-22-19-16-17-20-30-22/h22-23H,3-20H2,1-2H3
InChIKeySIGNNZLSONNRIN-UHFFFAOYSA-N
XLogP5.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate (CID 134872689) is 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate is CCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1.
What is the InChIKey of 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate?
The InChIKey is SIGNNZLSONNRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(26)23(24(27)29-2)25(28)31-22-19-16-17-20-30-22/h22-23H,3-20H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate?
1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate has a molecular weight of 440.62 g/mol, XLogP of 5.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(oxan-2-yl) 2-hexadecanoylpropanedioate is sourced from PubChem (CID 134872689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).