dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate

C28H57O5P — CID 87327786

IUPACdodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
SMILESCCCCCCCCCCCCOC(=O)CP(=O)(OCC)OCCCCCCCCCCCC
InChIInChI=1S/C28H57O5P/c1-4-7-9-11-13-15-17-19-21-23-25-31-28(29)27-34(30,32-6-3)33-26-24-22-20-18-16-14-12-10-8-5-2/h4-27H2,1-3H3
InChIKeyLTHPXMMBPADTPA-UHFFFAOYSA-N
MW504.73 g/mol
LogP9.62
Rot. Bonds27

About dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate

dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate (PubChem CID 87327786) has the molecular formula C28H57O5P and a molecular weight of 504.73 g/mol. Its IUPAC name is dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate.

Molecular Properties

Compound Namedodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
PubChem CID87327786
Molecular FormulaC28H57O5P
Molecular Weight504.73 g/mol
Exact Mass504.39
IUPAC Namedodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
SMILESCCCCCCCCCCCCOC(=O)CP(=O)(OCC)OCCCCCCCCCCCC
InChIInChI=1S/C28H57O5P/c1-4-7-9-11-13-15-17-19-21-23-25-31-28(29)27-34(30,32-6-3)33-26-24-22-20-18-16-14-12-10-8-5-2/h4-27H2,1-3H3
InChIKeyLTHPXMMBPADTPA-UHFFFAOYSA-N
XLogP9.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 59.62
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

decyl 2-diethoxyphosphorylacetate
CID 87375988
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
butyl 2-dipropoxyphosphorylacetate
CID 90341497
15-oxopentadecyl 2-diethoxyphosphorylacetate
CID 101499062
2-dioctoxyphosphorylacetic acid
CID 121493906
1-didecoxyphosphorylpropan-2-one
CID 176899433
1-[ethoxy(ethyl)phosphoryl]oxyheptane
CID 88847628
ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
4-phosphonooxybutyl tetradecanoate
CID 15175669
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
2-dibutoxyphosphoryl-N,N-dioctylacetamide
CID 118060028

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate?
The IUPAC name of dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate (CID 87327786) is dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate.
What is the SMILES notation for dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate?
The canonical SMILES for dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate is CCCCCCCCCCCCOC(=O)CP(=O)(OCC)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate?
The InChIKey is LTHPXMMBPADTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57O5P/c1-4-7-9-11-13-15-17-19-21-23-25-31-28(29)27-34(30,32-6-3)33-26-24-22-20-18-16-14-12-10-8-5-2/h4-27H2,1-3H3.
What are the key properties of dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate?
dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate has a molecular weight of 504.73 g/mol, XLogP of 9.62, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate is sourced from PubChem (CID 87327786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).