[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C20H37O7P — CID 155554209

IUPAC[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)=CCCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H37O7P/c1-16(2)12-10-9-11-13-28(23,26-14-24-17(21)19(3,4)5)27-15-25-18(22)20(6,7)8/h12H,9-11,13-15H2,1-8H3
InChIKeyVQITZHFLYXLUAS-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.44
Rot. Bonds11

About [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 155554209) has the molecular formula C20H37O7P and a molecular weight of 420.48 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID155554209
Molecular FormulaC20H37O7P
Molecular Weight420.48 g/mol
Exact Mass420.23
IUPAC Name[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)=CCCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H37O7P/c1-16(2)12-10-9-11-13-28(23,26-14-24-17(21)19(3,4)5)27-15-25-18(22)20(6,7)8/h12H,9-11,13-15H2,1-8H3
InChIKeyVQITZHFLYXLUAS-UHFFFAOYSA-N
XLogP5.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 155554209) is [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)=CCCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VQITZHFLYXLUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O7P/c1-16(2)12-10-9-11-13-28(23,26-14-24-17(21)19(3,4)5)27-15-25-18(22)20(6,7)8/h12H,9-11,13-15H2,1-8H3.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 420.48 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155554209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).