[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C20H37O8P — CID 155546594

IUPAC[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIInChI=1S/C20H37O8P/c1-16(13-21)11-9-8-10-12-29(24,27-14-25-17(22)19(2,3)4)28-15-26-18(23)20(5,6)7/h11,21H,8-10,12-15H2,1-7H3/b16-11+
InChIKeyYKOFLJHBCQQVQI-LFIBNONCSA-N
MW436.48 g/mol
LogP4.42
Rot. Bonds12

About [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 155546594) has the molecular formula C20H37O8P and a molecular weight of 436.48 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID155546594
Molecular FormulaC20H37O8P
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESC/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIInChI=1S/C20H37O8P/c1-16(13-21)11-9-8-10-12-29(24,27-14-25-17(22)19(2,3)4)28-15-26-18(23)20(5,6)7/h11,21H,8-10,12-15H2,1-7H3/b16-11+
InChIKeyYKOFLJHBCQQVQI-LFIBNONCSA-N
XLogP4.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

[2,2-dimethylpropanoyloxymethoxy(6-methylhept-5-enyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155554209
[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 156661192
disodium;(E)-2-methyl-7-phosphonatohept-2-en-1-ol
CID 155542514
dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate
CID 57226310
[[2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-[1-[(3Z,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]triazol-4-yl]propan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 142463322
5-dimethoxyphosphoryl-2-methylpent-2-en-1-ol
CID 145233520
[2,2-dimethylpropanoyloxymethoxy(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 139390399
bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
CID 72551281
[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768542
[[(E)-5-(2,6-diaminopyrimidin-4-yl)oxypent-3-enyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 147759056
sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
CID 161462053

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 155546594) is [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is C/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is YKOFLJHBCQQVQI-LFIBNONCSA-N. The full InChI is InChI=1S/C20H37O8P/c1-16(13-21)11-9-8-10-12-29(24,27-14-25-17(22)19(2,3)4)28-15-26-18(23)20(5,6)7/h11,21H,8-10,12-15H2,1-7H3/b16-11+.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 436.48 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[(E)-7-hydroxy-6-methylhept-5-enyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155546594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).