(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate

C23H41O5P — CID 138632942

IUPAC(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1=COP(=O)(OC)C1
InChIInChI=1S/C23H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24)27-19-22-20-28-29(25,21-22)26-2/h10-11,20H,3-9,12-19,21H2,1-2H3/b11-10-
InChIKeyAQFHCWFJOKDYKS-KHPPLWFESA-N
MW428.55 g/mol
LogP7.32
Rot. Bonds18

About (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate

(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate (PubChem CID 138632942) has the molecular formula C23H41O5P and a molecular weight of 428.55 g/mol. Its IUPAC name is (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate
PubChem CID138632942
Molecular FormulaC23H41O5P
Molecular Weight428.55 g/mol
Exact Mass428.27
IUPAC Name(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1=COP(=O)(OC)C1
InChIInChI=1S/C23H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24)27-19-22-20-28-29(25,21-22)26-2/h10-11,20H,3-9,12-19,21H2,1-2H3/b11-10-
InChIKeyAQFHCWFJOKDYKS-KHPPLWFESA-N
XLogP7.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate?
The IUPAC name of (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate (CID 138632942) is (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate.
What is the SMILES notation for (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate?
The canonical SMILES for (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=COP(=O)(OC)C1.
What is the InChIKey of (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate?
The InChIKey is AQFHCWFJOKDYKS-KHPPLWFESA-N. The full InChI is InChI=1S/C23H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24)27-19-22-20-28-29(25,21-22)26-2/h10-11,20H,3-9,12-19,21H2,1-2H3/b11-10-.
What are the key properties of (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate?
(2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate has a molecular weight of 428.55 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-3H-1,2λ5-oxaphosphol-4-yl)methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 138632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).