[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C16H29O7P — CID 156661192

IUPAC[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC=CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H29O7P/c1-8-9-10-24(19,22-11-20-13(17)15(2,3)4)23-12-21-14(18)16(5,6)7/h8H,1,9-12H2,2-7H3
InChIKeyNJNHHFJCEFDGEU-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.88
Rot. Bonds9

About [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 156661192) has the molecular formula C16H29O7P and a molecular weight of 364.38 g/mol. Its IUPAC name is [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID156661192
Molecular FormulaC16H29O7P
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC Name[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC=CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H29O7P/c1-8-9-10-24(19,22-11-20-13(17)15(2,3)4)23-12-21-14(18)16(5,6)7/h8H,1,9-12H2,2-7H3
InChIKeyNJNHHFJCEFDGEU-UHFFFAOYSA-N
XLogP3.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155554209
dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155546594
[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 147759056
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768542
[[(Z)-4-(2-amino-6-chloropurin-9-yl)but-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 123364298
4-[but-3-enyl(methyl)phosphoryl]but-1-ene
CID 135074007
sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
CID 161462053
[3,3-dimethylbutan-2-yloxymethoxy(propan-2-yl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130417351
bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
CID 72551281
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080

Frequently Asked Questions

What is the IUPAC name of [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 156661192) is [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C=CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NJNHHFJCEFDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O7P/c1-8-9-10-24(19,22-11-20-13(17)15(2,3)4)23-12-21-14(18)16(5,6)7/h8H,1,9-12H2,2-7H3.
What are the key properties of [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 364.38 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156661192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).