(tetradodecyl-λ5-phosphanyl) acetate

C50H103O2P — CID 87189889

IUPAC(tetradodecyl-λ5-phosphanyl) acetate
SMILESCCCCCCCCCCCCP(CCCCCCCCCCCC)(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C50H103O2P/c1-6-10-14-18-22-26-30-34-38-42-46-53(52-50(5)51,47-43-39-35-31-27-23-19-15-11-7-2,48-44-40-36-32-28-24-20-16-12-8-3)49-45-41-37-33-29-25-21-17-13-9-4/h6-49H2,1-5H3
InChIKeyAZXXPTPZHASIPB-UHFFFAOYSA-N
MW767.35 g/mol
LogP18.70
Rot. Bonds45

About (tetradodecyl-λ5-phosphanyl) acetate

(tetradodecyl-λ5-phosphanyl) acetate (PubChem CID 87189889) has the molecular formula C50H103O2P and a molecular weight of 767.35 g/mol. Its IUPAC name is (tetradodecyl-λ5-phosphanyl) acetate.

Molecular Properties

Compound Name(tetradodecyl-λ5-phosphanyl) acetate
PubChem CID87189889
Molecular FormulaC50H103O2P
Molecular Weight767.35 g/mol
Exact Mass766.77
IUPAC Name(tetradodecyl-λ5-phosphanyl) acetate
SMILESCCCCCCCCCCCCP(CCCCCCCCCCCC)(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C50H103O2P/c1-6-10-14-18-22-26-30-34-38-42-46-53(52-50(5)51,47-43-39-35-31-27-23-19-15-11-7-2,48-44-40-36-32-28-24-20-16-12-8-3)49-45-41-37-33-29-25-21-17-13-9-4/h6-49H2,1-5H3
InChIKeyAZXXPTPZHASIPB-UHFFFAOYSA-N
XLogP18.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.35
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (tetradodecyl-λ5-phosphanyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[methyl(trioctyl)-λ5-phosphanyl] acetate
CID 87134097
[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
CID 170549709
ethaneperoxoic acid;octane
CID 87879495
[tributyl(chloro)-λ5-phosphanyl] acetate
CID 175348146
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
CID 87080949
tricosan-2-one
CID 529806
docosan-2-one
CID 522660

Frequently Asked Questions

What is the IUPAC name of (tetradodecyl-λ5-phosphanyl) acetate?
The IUPAC name of (tetradodecyl-λ5-phosphanyl) acetate (CID 87189889) is (tetradodecyl-λ5-phosphanyl) acetate.
What is the SMILES notation for (tetradodecyl-λ5-phosphanyl) acetate?
The canonical SMILES for (tetradodecyl-λ5-phosphanyl) acetate is CCCCCCCCCCCCP(CCCCCCCCCCCC)(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of (tetradodecyl-λ5-phosphanyl) acetate?
The InChIKey is AZXXPTPZHASIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103O2P/c1-6-10-14-18-22-26-30-34-38-42-46-53(52-50(5)51,47-43-39-35-31-27-23-19-15-11-7-2,48-44-40-36-32-28-24-20-16-12-8-3)49-45-41-37-33-29-25-21-17-13-9-4/h6-49H2,1-5H3.
What are the key properties of (tetradodecyl-λ5-phosphanyl) acetate?
(tetradodecyl-λ5-phosphanyl) acetate has a molecular weight of 767.35 g/mol, XLogP of 18.70, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (tetradodecyl-λ5-phosphanyl) acetate is sourced from PubChem (CID 87189889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).