[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate

C10H19O6P — CID 152642645

IUPAC[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate
SMILESCC(C)CC(OP(=O)(O)OCC1CO1)C1CO1
InChIInChI=1S/C10H19O6P/c1-7(2)3-9(10-6-14-10)16-17(11,12)15-5-8-4-13-8/h7-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZFWUATGNAXQLDG-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.33
Rot. Bonds8

About [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate

[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate (PubChem CID 152642645) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate.

Molecular Properties

Compound Name[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate
PubChem CID152642645
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Name[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate
SMILESCC(C)CC(OP(=O)(O)OCC1CO1)C1CO1
InChIInChI=1S/C10H19O6P/c1-7(2)3-9(10-6-14-10)16-17(11,12)15-5-8-4-13-8/h7-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyZFWUATGNAXQLDG-UHFFFAOYSA-N
XLogP1.33
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

2,4-dihydroxypentan-3-yloxy(oxiran-2-ylmethyl)phosphinic acid
CID 129087569
oxiran-2-ylmethyl dihydrogen phosphate;2-propyloxirane
CID 118412815
oxiran-2-ylmethyl phenyl hydrogen phosphate
CID 87668878
2-(1-cyclohexyloxy-3-methylbutyl)oxirane
CID 91595154
bis(2-methylhexyl) oxiran-2-ylmethyl phosphate
CID 71330005
3-methyl-1-(oxiran-2-yl)butan-1-ol
CID 73110178
4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal
CID 23171381
2-[1-(oxiran-2-yl)butoxymethyl]oxirane
CID 151610662
4-methyl-1-(oxiran-2-yl)pentan-2-ol
CID 102308160
[2-(oxiran-2-ylmethoxy)-2-oxoethyl] 2-methylpropanoate
CID 134285618
2-(propan-2-yloxymethyl)oxirane
CID 159998967
11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
CID 87559684

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate?
The IUPAC name of [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate (CID 152642645) is [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate.
What is the SMILES notation for [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate?
The canonical SMILES for [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate is CC(C)CC(OP(=O)(O)OCC1CO1)C1CO1.
What is the InChIKey of [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate?
The InChIKey is ZFWUATGNAXQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6P/c1-7(2)3-9(10-6-14-10)16-17(11,12)15-5-8-4-13-8/h7-10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate?
[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate has a molecular weight of 266.23 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate is sourced from PubChem (CID 152642645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).