15-oxopentadecyl 2-diethoxyphosphorylacetate

C21H41O6P — CID 101499062

IUPAC15-oxopentadecyl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OCCCCCCCCCCCCCCC=O)OCC
InChIInChI=1S/C21H41O6P/c1-3-26-28(24,27-4-2)20-21(23)25-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22/h18H,3-17,19-20H2,1-2H3
InChIKeyPEWCARLLKRHOMH-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.07
Rot. Bonds21

About 15-oxopentadecyl 2-diethoxyphosphorylacetate

15-oxopentadecyl 2-diethoxyphosphorylacetate (PubChem CID 101499062) has the molecular formula C21H41O6P and a molecular weight of 420.53 g/mol. Its IUPAC name is 15-oxopentadecyl 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name15-oxopentadecyl 2-diethoxyphosphorylacetate
PubChem CID101499062
Molecular FormulaC21H41O6P
Molecular Weight420.53 g/mol
Exact Mass420.26
IUPAC Name15-oxopentadecyl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OCCCCCCCCCCCCCCC=O)OCC
InChIInChI=1S/C21H41O6P/c1-3-26-28(24,27-4-2)20-21(23)25-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22/h18H,3-17,19-20H2,1-2H3
InChIKeyPEWCARLLKRHOMH-UHFFFAOYSA-N
XLogP6.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-diethoxyphosphorylacetate
CID 87375988
dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
CID 87327786
ethyl 2-diethoxyphosphorylacetate
CID 10911236
5-oxopentyl butanoate
CID 54119042
butyl 2-dipropoxyphosphorylacetate
CID 90341497
5-oxopentyl pentanoate
CID 172587572
butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate
CID 86583954
ethyl 20-oxoicosanoate;methanol
CID 177225570
12-oxododecyl pent-4-ynoate
CID 101113413
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
4-(1-diethoxyphosphoryl-2-oxopropoxy)butanal
CID 15178534
6-[2-(2-methoxyethoxy)ethoxy]hexanal
CID 58413687

Frequently Asked Questions

What is the IUPAC name of 15-oxopentadecyl 2-diethoxyphosphorylacetate?
The IUPAC name of 15-oxopentadecyl 2-diethoxyphosphorylacetate (CID 101499062) is 15-oxopentadecyl 2-diethoxyphosphorylacetate.
What is the SMILES notation for 15-oxopentadecyl 2-diethoxyphosphorylacetate?
The canonical SMILES for 15-oxopentadecyl 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)OCCCCCCCCCCCCCCC=O)OCC.
What is the InChIKey of 15-oxopentadecyl 2-diethoxyphosphorylacetate?
The InChIKey is PEWCARLLKRHOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O6P/c1-3-26-28(24,27-4-2)20-21(23)25-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22/h18H,3-17,19-20H2,1-2H3.
What are the key properties of 15-oxopentadecyl 2-diethoxyphosphorylacetate?
15-oxopentadecyl 2-diethoxyphosphorylacetate has a molecular weight of 420.53 g/mol, XLogP of 6.07, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxopentadecyl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 101499062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).