CID 157053452

C37H74B3O12-4 — CID 157053452

IUPAC—
SMILESC.C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C[B]C(=O)OC(C)(C)C.C[B]C(=O)OC(C)(C)C.[B-]C(=O)OC(C)(C)C
InChIInChI=1S/2C6H12BO2.3C6H12O2.C5H9BO2.2CH4/c2*1-6(2,3)9-5(8)7-4;3*1-5(7)8-6(2,3)4;1-5(2,3)8-4(6)7;;/h2*1-4H3;3*7H,1H2,2-4H3;1-3H3;2*1H4/q;;;;;-1;;/p-3
InChIKeyQOQMXOZELCHLNW-UHFFFAOYSA-K
MW743.42 g/mol
LogP7.61
Rot. Bonds5

About CID 157053452

CID 157053452 (PubChem CID 157053452) has the molecular formula C37H74B3O12-4 and a molecular weight of 743.42 g/mol.

Molecular Properties

Compound NameCID 157053452
PubChem CID157053452
Molecular FormulaC37H74B3O12-4
Molecular Weight743.42 g/mol
Exact Mass743.55
IUPAC Name—
SMILESC.C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C[B]C(=O)OC(C)(C)C.C[B]C(=O)OC(C)(C)C.[B-]C(=O)OC(C)(C)C
InChIInChI=1S/2C6H12BO2.3C6H12O2.C5H9BO2.2CH4/c2*1-6(2,3)9-5(8)7-4;3*1-5(7)8-6(2,3)4;1-5(2,3)8-4(6)7;;/h2*1-4H3;3*7H,1H2,2-4H3;1-3H3;2*1H4/q;;;;;-1;;/p-3
InChIKeyQOQMXOZELCHLNW-UHFFFAOYSA-K
XLogP7.61
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.42
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

lithium 1-[(2-methylpropan-2-yl)oxy]ethenolate
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potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
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sodium (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 141211109
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl acetate
CID 159704758
tert-butyl carbamate;molecular nitrogen
CID 176888665
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]acetate
CID 130424021
tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 86609323
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375

Frequently Asked Questions

What is the IUPAC name of CID 157053452?
The IUPAC name of CID 157053452 (CID 157053452) is not available.
What is the SMILES notation for CID 157053452?
The canonical SMILES for CID 157053452 is C.C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C=C([O-])OC(C)(C)C.C[B]C(=O)OC(C)(C)C.C[B]C(=O)OC(C)(C)C.[B-]C(=O)OC(C)(C)C.
What is the InChIKey of CID 157053452?
The InChIKey is QOQMXOZELCHLNW-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H12BO2.3C6H12O2.C5H9BO2.2CH4/c2*1-6(2,3)9-5(8)7-4;3*1-5(7)8-6(2,3)4;1-5(2,3)8-4(6)7;;/h2*1-4H3;3*7H,1H2,2-4H3;1-3H3;2*1H4/q;;;;;-1;;/p-3.
What are the key properties of CID 157053452?
CID 157053452 has a molecular weight of 743.42 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157053452 is sourced from PubChem (CID 157053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).