(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate

C26H48O4 — CID 174959223

IUPAC(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C)C(=O)OC
InChIInChI=1S/C26H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(2)26(28)29-3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyZQWHNUVPJQZKNF-QXMHVHEDSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds21

About (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate

(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate (PubChem CID 174959223) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
PubChem CID174959223
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C)C(=O)OC
InChIInChI=1S/C26H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(2)26(28)29-3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyZQWHNUVPJQZKNF-QXMHVHEDSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
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'}

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Related Compounds

(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate
CID 23684574
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
butan-2-yl (Z)-octadec-9-enoate
CID 12739678

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate (CID 174959223) is (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(C)C(=O)OC.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate?
The InChIKey is ZQWHNUVPJQZKNF-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)30-24(2)26(28)29-3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate?
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate is sourced from PubChem (CID 174959223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).