CID 158430228

C30H71BO15 — CID 158430228

IUPAC—
SMILESC.C.C.C.COCC(COC)OO.COCC1CO1.COCC1CO1.COCC1CO1.COCC1CO1.[B]OC(COC)COC
InChIInChI=1S/C5H11BO3.C5H12O4.4C4H8O2.4CH4/c2*1-7-3-5(9-6)4-8-2;4*1-5-2-4-3-6-4;;;;/h5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*4H,2-3H2,1H3;4*1H4
InChIKeyBJKDAIBHWNXNJZ-UHFFFAOYSA-N
MW682.70 g/mol
LogP2.56
Rot. Bonds18

About CID 158430228

CID 158430228 (PubChem CID 158430228) has the molecular formula C30H71BO15 and a molecular weight of 682.70 g/mol.

Molecular Properties

Compound NameCID 158430228
PubChem CID158430228
Molecular FormulaC30H71BO15
Molecular Weight682.70 g/mol
Exact Mass682.49
IUPAC Name—
SMILESC.C.C.C.COCC(COC)OO.COCC1CO1.COCC1CO1.COCC1CO1.COCC1CO1.[B]OC(COC)COC
InChIInChI=1S/C5H11BO3.C5H12O4.4C4H8O2.4CH4/c2*1-7-3-5(9-6)4-8-2;4*1-5-2-4-3-6-4;;;;/h5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*4H,2-3H2,1H3;4*1H4
InChIKeyBJKDAIBHWNXNJZ-UHFFFAOYSA-N
XLogP2.56
TPSA162.65 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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dimethoxysilane;2-(methoxymethyl)oxirane
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CID 173003709
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CID 91108111
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine
CID 54246704
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 90384181
bis(2-(methoxymethyl)oxirane);naphthalene
CID 90795590
ethanol;2-(2-hydroxyethoxy)ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 135339306

Frequently Asked Questions

What is the IUPAC name of CID 158430228?
The IUPAC name of CID 158430228 (CID 158430228) is not available.
What is the SMILES notation for CID 158430228?
The canonical SMILES for CID 158430228 is C.C.C.C.COCC(COC)OO.COCC1CO1.COCC1CO1.COCC1CO1.COCC1CO1.[B]OC(COC)COC.
What is the InChIKey of CID 158430228?
The InChIKey is BJKDAIBHWNXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO3.C5H12O4.4C4H8O2.4CH4/c2*1-7-3-5(9-6)4-8-2;4*1-5-2-4-3-6-4;;;;/h5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;4*4H,2-3H2,1H3;4*1H4.
What are the key properties of CID 158430228?
CID 158430228 has a molecular weight of 682.70 g/mol, XLogP of 2.56, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158430228 is sourced from PubChem (CID 158430228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).