ethyl 3-didodecoxyphosphorylpropanoate

C29H59O5P — CID 87376118

IUPACethyl 3-didodecoxyphosphorylpropanoate
SMILESCCCCCCCCCCCCOP(=O)(CCC(=O)OCC)OCCCCCCCCCCCC
InChIInChI=1S/C29H59O5P/c1-4-7-9-11-13-15-17-19-21-23-26-33-35(31,28-25-29(30)32-6-3)34-27-24-22-20-18-16-14-12-10-8-5-2/h4-28H2,1-3H3
InChIKeyFOBZOLBRLCASKL-UHFFFAOYSA-N
MW518.76 g/mol
LogP10.01
Rot. Bonds28

About ethyl 3-didodecoxyphosphorylpropanoate

ethyl 3-didodecoxyphosphorylpropanoate (PubChem CID 87376118) has the molecular formula C29H59O5P and a molecular weight of 518.76 g/mol. Its IUPAC name is ethyl 3-didodecoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-didodecoxyphosphorylpropanoate
PubChem CID87376118
Molecular FormulaC29H59O5P
Molecular Weight518.76 g/mol
Exact Mass518.41
IUPAC Nameethyl 3-didodecoxyphosphorylpropanoate
SMILESCCCCCCCCCCCCOP(=O)(CCC(=O)OCC)OCCCCCCCCCCCC
InChIInChI=1S/C29H59O5P/c1-4-7-9-11-13-15-17-19-21-23-26-33-35(31,28-25-29(30)32-6-3)34-27-24-22-20-18-16-14-12-10-8-5-2/h4-28H2,1-3H3
InChIKeyFOBZOLBRLCASKL-UHFFFAOYSA-N
XLogP10.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dihexoxyphosphoryltetradecane
CID 151638840
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-didodecoxyphosphorylpropanoate?
The IUPAC name of ethyl 3-didodecoxyphosphorylpropanoate (CID 87376118) is ethyl 3-didodecoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 3-didodecoxyphosphorylpropanoate?
The canonical SMILES for ethyl 3-didodecoxyphosphorylpropanoate is CCCCCCCCCCCCOP(=O)(CCC(=O)OCC)OCCCCCCCCCCCC.
What is the InChIKey of ethyl 3-didodecoxyphosphorylpropanoate?
The InChIKey is FOBZOLBRLCASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59O5P/c1-4-7-9-11-13-15-17-19-21-23-26-33-35(31,28-25-29(30)32-6-3)34-27-24-22-20-18-16-14-12-10-8-5-2/h4-28H2,1-3H3.
What are the key properties of ethyl 3-didodecoxyphosphorylpropanoate?
ethyl 3-didodecoxyphosphorylpropanoate has a molecular weight of 518.76 g/mol, XLogP of 10.01, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-didodecoxyphosphorylpropanoate is sourced from PubChem (CID 87376118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).