[methyl(trioctyl)-λ5-phosphanyl] acetate

C27H57O2P — CID 87134097

IUPAC[methyl(trioctyl)-λ5-phosphanyl] acetate
SMILESCCCCCCCCP(C)(CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C27H57O2P/c1-6-9-12-15-18-21-24-30(5,29-27(4)28,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-26H2,1-5H3
InChIKeyDCDKLORMPLXQKU-UHFFFAOYSA-N
MW444.73 g/mol
LogP9.73
Rot. Bonds22

About [methyl(trioctyl)-λ5-phosphanyl] acetate

[methyl(trioctyl)-λ5-phosphanyl] acetate (PubChem CID 87134097) has the molecular formula C27H57O2P and a molecular weight of 444.73 g/mol. Its IUPAC name is [methyl(trioctyl)-λ5-phosphanyl] acetate.

Molecular Properties

Compound Name[methyl(trioctyl)-λ5-phosphanyl] acetate
PubChem CID87134097
Molecular FormulaC27H57O2P
Molecular Weight444.73 g/mol
Exact Mass444.41
IUPAC Name[methyl(trioctyl)-λ5-phosphanyl] acetate
SMILESCCCCCCCCP(C)(CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C27H57O2P/c1-6-9-12-15-18-21-24-30(5,29-27(4)28,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-26H2,1-5H3
InChIKeyDCDKLORMPLXQKU-UHFFFAOYSA-N
XLogP9.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 59.73
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'}

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Related Compounds

(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
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
trihydroxy-methyl-undecyl-λ5-phosphane
CID 87283197
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284

Frequently Asked Questions

What is the IUPAC name of [methyl(trioctyl)-λ5-phosphanyl] acetate?
The IUPAC name of [methyl(trioctyl)-λ5-phosphanyl] acetate (CID 87134097) is [methyl(trioctyl)-λ5-phosphanyl] acetate.
What is the SMILES notation for [methyl(trioctyl)-λ5-phosphanyl] acetate?
The canonical SMILES for [methyl(trioctyl)-λ5-phosphanyl] acetate is CCCCCCCCP(C)(CCCCCCCC)(CCCCCCCC)OC(C)=O.
What is the InChIKey of [methyl(trioctyl)-λ5-phosphanyl] acetate?
The InChIKey is DCDKLORMPLXQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57O2P/c1-6-9-12-15-18-21-24-30(5,29-27(4)28,25-22-19-16-13-10-7-2)26-23-20-17-14-11-8-3/h6-26H2,1-5H3.
What are the key properties of [methyl(trioctyl)-λ5-phosphanyl] acetate?
[methyl(trioctyl)-λ5-phosphanyl] acetate has a molecular weight of 444.73 g/mol, XLogP of 9.73, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(trioctyl)-λ5-phosphanyl] acetate is sourced from PubChem (CID 87134097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).