[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C16H33O6P — CID 130417351

IUPAC[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C16H33O6P/c1-12(2)23(18,21-10-19-13(3)15(4,5)6)22-11-20-14(17)16(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyIPRVKDMBMJRSHV-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.58
Rot. Bonds8

About [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 130417351) has the molecular formula C16H33O6P and a molecular weight of 352.41 g/mol. Its IUPAC name is [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID130417351
Molecular FormulaC16H33O6P
Molecular Weight352.41 g/mol
Exact Mass352.20
IUPAC Name[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C16H33O6P/c1-12(2)23(18,21-10-19-13(3)15(4,5)6)22-11-20-14(17)16(7,8)9/h12-13H,10-11H2,1-9H3
InChIKeyIPRVKDMBMJRSHV-UHFFFAOYSA-N
XLogP4.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 130417351) is [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)C)C(C)(C)C.
What is the InChIKey of [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IPRVKDMBMJRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O6P/c1-12(2)23(18,21-10-19-13(3)15(4,5)6)22-11-20-14(17)16(7,8)9/h12-13H,10-11H2,1-9H3.
What are the key properties of [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 352.41 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130417351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).