1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate

C30H62NO5P — CID 88671912

IUPAC1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate
SMILESCCCCCCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC(C)=O
InChIInChI=1S/C30H62NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36-29(2)32)28-35-37(33)34-27-24-23-26-31(3)4/h30,33H,5-28H2,1-4H3
InChIKeyFUGYETLYMFGVGG-UHFFFAOYSA-N
MW547.80 g/mol
LogP8.94
Rot. Bonds29

About 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate

1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate (PubChem CID 88671912) has the molecular formula C30H62NO5P and a molecular weight of 547.80 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate.

Molecular Properties

Compound Name1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate
PubChem CID88671912
Molecular FormulaC30H62NO5P
Molecular Weight547.80 g/mol
Exact Mass547.44
IUPAC Name1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate
SMILESCCCCCCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC(C)=O
InChIInChI=1S/C30H62NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36-29(2)32)28-35-37(33)34-27-24-23-26-31(3)4/h30,33H,5-28H2,1-4H3
InChIKeyFUGYETLYMFGVGG-UHFFFAOYSA-N
XLogP8.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 58.94
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]oxyoctadecan-2-yl formate
CID 88671924
1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate
CID 54005903
[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
CID 54480120
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[(3S)-nonan-3-yl] acetate
CID 76967958
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
2-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890571
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19868584

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate?
The IUPAC name of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate (CID 88671912) is 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate.
What is the SMILES notation for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate?
The canonical SMILES for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate is CCCCCCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC(C)=O.
What is the InChIKey of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate?
The InChIKey is FUGYETLYMFGVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36-29(2)32)28-35-37(33)34-27-24-23-26-31(3)4/h30,33H,5-28H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate?
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate has a molecular weight of 547.80 g/mol, XLogP of 8.94, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate is sourced from PubChem (CID 88671912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).