[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate

C34H62NO6P — CID 54480120

IUPAC[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(O)OCCCN(C)C)OC(C)=O
InChIInChI=1S/C34H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-38-34-25-21-20-24-32(34)29-33(41-31(2)36)30-40-42(37)39-28-23-26-35(3)4/h20-21,24-25,33,37H,5-19,22-23,26-30H2,1-4H3
InChIKeyXOKKFGKEOZZSOB-UHFFFAOYSA-N
MW611.85 g/mol
LogP9.01
Rot. Bonds29

About [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate

[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate (PubChem CID 54480120) has the molecular formula C34H62NO6P and a molecular weight of 611.85 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
PubChem CID54480120
Molecular FormulaC34H62NO6P
Molecular Weight611.85 g/mol
Exact Mass611.43
IUPAC Name[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(O)OCCCN(C)C)OC(C)=O
InChIInChI=1S/C34H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-38-34-25-21-20-24-32(34)29-33(41-31(2)36)30-40-42(37)39-28-23-26-35(3)4/h20-21,24-25,33,37H,5-19,22-23,26-30H2,1-4H3
InChIKeyXOKKFGKEOZZSOB-UHFFFAOYSA-N
XLogP9.01
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.85
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19868584
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
CID 88671924
1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
CID 57298699
1-ethyl-2-heptoxybenzene
CID 22723794
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
(2-octoxyphenyl)methanol
CID 43128604
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
1-(2-butoxyphenyl)propan-2-one
CID 82161473
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate?
The IUPAC name of [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate (CID 54480120) is [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate.
What is the SMILES notation for [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate?
The canonical SMILES for [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate is CCCCCCCCCCCCCCCCCCOc1ccccc1CC(COP(O)OCCCN(C)C)OC(C)=O.
What is the InChIKey of [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate?
The InChIKey is XOKKFGKEOZZSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-38-34-25-21-20-24-32(34)29-33(41-31(2)36)30-40-42(37)39-28-23-26-35(3)4/h20-21,24-25,33,37H,5-19,22-23,26-30H2,1-4H3.
What are the key properties of [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate?
[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate has a molecular weight of 611.85 g/mol, XLogP of 9.01, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate is sourced from PubChem (CID 54480120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).