CID 158845885

C13H30BO5 — CID 158845885

IUPAC—
SMILESC.C.C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14BO5.4CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;;;/h7H,4-5H2,1-3H3;4*1H4
InChIKeyCFYSCWXSTCVTIC-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.04
Rot. Bonds6

About CID 158845885

CID 158845885 (PubChem CID 158845885) has the molecular formula C13H30BO5 and a molecular weight of 277.19 g/mol.

Molecular Properties

Compound NameCID 158845885
PubChem CID158845885
Molecular FormulaC13H30BO5
Molecular Weight277.19 g/mol
Exact Mass277.22
IUPAC Name—
SMILESC.C.C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14BO5.4CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;;;/h7H,4-5H2,1-3H3;4*1H4
InChIKeyCFYSCWXSTCVTIC-UHFFFAOYSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158845885?
The IUPAC name of CID 158845885 (CID 158845885) is not available.
What is the SMILES notation for CID 158845885?
The canonical SMILES for CID 158845885 is C.C.C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O.
What is the InChIKey of CID 158845885?
The InChIKey is CFYSCWXSTCVTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BO5.4CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;;;/h7H,4-5H2,1-3H3;4*1H4.
What are the key properties of CID 158845885?
CID 158845885 has a molecular weight of 277.19 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158845885 is sourced from PubChem (CID 158845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).