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

C28H50O6 — CID 134872463

IUPAC1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(29)26(27(30)32-2)28(31)34-25-22-19-20-23-33-25/h25-26H,3-23H2,1-2H3
InChIKeyVAZOSHGQXJYYPB-UHFFFAOYSA-N
MW482.70 g/mol
LogP7.07
Rot. Bonds21

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

1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate (PubChem CID 134872463) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate
PubChem CID134872463
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1
InChIInChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(29)26(27(30)32-2)28(31)34-25-22-19-20-23-33-25/h25-26H,3-23H2,1-2H3
InChIKeyVAZOSHGQXJYYPB-UHFFFAOYSA-N
XLogP7.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 57.07
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-nonadecanoylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate (CID 134872463) is 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate is CCCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(=O)OC1CCCCO1.
What is the InChIKey of 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate?
The InChIKey is VAZOSHGQXJYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(29)26(27(30)32-2)28(31)34-25-22-19-20-23-33-25/h25-26H,3-23H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate?
1-O-methyl 3-O-(oxan-2-yl) 2-nonadecanoylpropanedioate has a molecular weight of 482.70 g/mol, XLogP of 7.07, 21 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-nonadecanoylpropanedioate is sourced from PubChem (CID 134872463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).