CID 157190034

C16H37B2O5- — CID 157190034

IUPAC—
SMILESC=O.CC(C)(O)C(C)(C)O.CC1(C)OC(C)(C)C(C)(C)O1.[B][BH3-]
InChIInChI=1S/C9H18O2.C6H14O2.CH2O.B2H3/c1-7(2)8(3,4)11-9(5,6)10-7;1-5(2,7)6(3,4)8;2*1-2/h1-6H3;7-8H,1-4H3;1H2;1H3/q;;;-1
InChIKeyJRFURUOJWFGKQP-UHFFFAOYSA-N
MW331.09 g/mol
LogP1.11
Rot. Bonds1

About CID 157190034

CID 157190034 (PubChem CID 157190034) has the molecular formula C16H37B2O5- and a molecular weight of 331.09 g/mol.

Molecular Properties

Compound NameCID 157190034
PubChem CID157190034
Molecular FormulaC16H37B2O5-
Molecular Weight331.09 g/mol
Exact Mass331.28
IUPAC Name—
SMILESC=O.CC(C)(O)C(C)(C)O.CC1(C)OC(C)(C)C(C)(C)O1.[B][BH3-]
InChIInChI=1S/C9H18O2.C6H14O2.CH2O.B2H3/c1-7(2)8(3,4)11-9(5,6)10-7;1-5(2,7)6(3,4)8;2*1-2/h1-6H3;7-8H,1-4H3;1H2;1H3/q;;;-1
InChIKeyJRFURUOJWFGKQP-UHFFFAOYSA-N
XLogP1.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157190034?
The IUPAC name of CID 157190034 (CID 157190034) is not available.
What is the SMILES notation for CID 157190034?
The canonical SMILES for CID 157190034 is C=O.CC(C)(O)C(C)(C)O.CC1(C)OC(C)(C)C(C)(C)O1.[B][BH3-].
What is the InChIKey of CID 157190034?
The InChIKey is JRFURUOJWFGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C6H14O2.CH2O.B2H3/c1-7(2)8(3,4)11-9(5,6)10-7;1-5(2,7)6(3,4)8;2*1-2/h1-6H3;7-8H,1-4H3;1H2;1H3/q;;;-1.
What are the key properties of CID 157190034?
CID 157190034 has a molecular weight of 331.09 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157190034 is sourced from PubChem (CID 157190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).