1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate

C27H56NO5P — CID 54005903

IUPAC1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate
SMILESCCCCCCCCCCCCCCCCCC(COP(O)OCCN(C)C)OC(=O)CCC
InChIInChI=1S/C27H56NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(33-27(29)21-6-2)25-32-34(30)31-24-23-28(3)4/h26,30H,5-25H2,1-4H3
InChIKeyKOWCHFQLLMDUEL-UHFFFAOYSA-N
MW505.72 g/mol
LogP7.77
Rot. Bonds26

About 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate

1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate (PubChem CID 54005903) has the molecular formula C27H56NO5P and a molecular weight of 505.72 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate
PubChem CID54005903
Molecular FormulaC27H56NO5P
Molecular Weight505.72 g/mol
Exact Mass505.39
IUPAC Name1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate
SMILESCCCCCCCCCCCCCCCCCC(COP(O)OCCN(C)C)OC(=O)CCC
InChIInChI=1S/C27H56NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(33-27(29)21-6-2)25-32-34(30)31-24-23-28(3)4/h26,30H,5-25H2,1-4H3
InChIKeyKOWCHFQLLMDUEL-UHFFFAOYSA-N
XLogP7.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate
CID 88671912
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
pentadecan-8-yl butanoate
CID 164875629
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
CID 88671924
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-butanoyloxydodecyl butanoate
CID 165356501
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate?
The IUPAC name of 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate (CID 54005903) is 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate.
What is the SMILES notation for 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate?
The canonical SMILES for 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate is CCCCCCCCCCCCCCCCCC(COP(O)OCCN(C)C)OC(=O)CCC.
What is the InChIKey of 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate?
The InChIKey is KOWCHFQLLMDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(33-27(29)21-6-2)25-32-34(30)31-24-23-28(3)4/h26,30H,5-25H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate?
1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate has a molecular weight of 505.72 g/mol, XLogP of 7.77, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate is sourced from PubChem (CID 54005903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).