bis(2-methylhexyl) oxiran-2-ylmethyl phosphate

C17H35O5P — CID 71330005

IUPACbis(2-methylhexyl) oxiran-2-ylmethyl phosphate
SMILESCCCCC(C)COP(=O)(OCC(C)CCCC)OCC1CO1
InChIInChI=1S/C17H35O5P/c1-5-7-9-15(3)11-20-23(18,22-14-17-13-19-17)21-12-16(4)10-8-6-2/h15-17H,5-14H2,1-4H3
InChIKeyCTVZMKRSLREXNB-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.20
Rot. Bonds15

About bis(2-methylhexyl) oxiran-2-ylmethyl phosphate

bis(2-methylhexyl) oxiran-2-ylmethyl phosphate (PubChem CID 71330005) has the molecular formula C17H35O5P and a molecular weight of 350.44 g/mol. Its IUPAC name is bis(2-methylhexyl) oxiran-2-ylmethyl phosphate.

Molecular Properties

Compound Namebis(2-methylhexyl) oxiran-2-ylmethyl phosphate
PubChem CID71330005
Molecular FormulaC17H35O5P
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Namebis(2-methylhexyl) oxiran-2-ylmethyl phosphate
SMILESCCCCC(C)COP(=O)(OCC(C)CCCC)OCC1CO1
InChIInChI=1S/C17H35O5P/c1-5-7-9-15(3)11-20-23(18,22-14-17-13-19-17)21-12-16(4)10-8-6-2/h15-17H,5-14H2,1-4H3
InChIKeyCTVZMKRSLREXNB-UHFFFAOYSA-N
XLogP5.20
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylhexyl)oxirane
CID 91241308
2-[[butyl(oxiran-2-ylmethoxy)phosphoryl]oxymethyl]oxirane
CID 21251791
(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
2-[[2,6,10-trimethyl-11-(oxiran-2-ylmethoxy)undecoxy]methyl]oxirane
CID 142609718
sodium oxiran-2-ylmethyl 2-tetradecyloctadecyl phosphate
CID 23698434
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
diethyl (2-methyl-1,3-dioxolan-4-yl)methyl phosphate
CID 11972014
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
2-(1-bromoheptoxymethyl)oxirane
CID 88600331
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
2-(9-methylundecoxymethyl)oxirane
CID 167130784

Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexyl) oxiran-2-ylmethyl phosphate?
The IUPAC name of bis(2-methylhexyl) oxiran-2-ylmethyl phosphate (CID 71330005) is bis(2-methylhexyl) oxiran-2-ylmethyl phosphate.
What is the SMILES notation for bis(2-methylhexyl) oxiran-2-ylmethyl phosphate?
The canonical SMILES for bis(2-methylhexyl) oxiran-2-ylmethyl phosphate is CCCCC(C)COP(=O)(OCC(C)CCCC)OCC1CO1.
What is the InChIKey of bis(2-methylhexyl) oxiran-2-ylmethyl phosphate?
The InChIKey is CTVZMKRSLREXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O5P/c1-5-7-9-15(3)11-20-23(18,22-14-17-13-19-17)21-12-16(4)10-8-6-2/h15-17H,5-14H2,1-4H3.
What are the key properties of bis(2-methylhexyl) oxiran-2-ylmethyl phosphate?
bis(2-methylhexyl) oxiran-2-ylmethyl phosphate has a molecular weight of 350.44 g/mol, XLogP of 5.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexyl) oxiran-2-ylmethyl phosphate is sourced from PubChem (CID 71330005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).