CID 155742375

C13H29B2O4 — CID 155742375

IUPAC—
SMILESCCC(C)(O)C(C)(C)O.[B][B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C7H16O2.C6H13B2O2/c1-5-7(4,9)6(2,3)8;1-5(2,9)6(3,4)10-8-7/h8-9H,5H2,1-4H3;9H,1-4H3
InChIKeyKEBXAZAJUXOXFW-UHFFFAOYSA-N
MW270.99 g/mol
LogP1.17
Rot. Bonds5

About CID 155742375

CID 155742375 (PubChem CID 155742375) has the molecular formula C13H29B2O4 and a molecular weight of 270.99 g/mol.

Molecular Properties

Compound NameCID 155742375
PubChem CID155742375
Molecular FormulaC13H29B2O4
Molecular Weight270.99 g/mol
Exact Mass271.23
IUPAC Name—
SMILESCCC(C)(O)C(C)(C)O.[B][B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C7H16O2.C6H13B2O2/c1-5-7(4,9)6(2,3)8;1-5(2,9)6(3,4)10-8-7/h8-9H,5H2,1-4H3;9H,1-4H3
InChIKeyKEBXAZAJUXOXFW-UHFFFAOYSA-N
XLogP1.17
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.99
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 155742375?
The IUPAC name of CID 155742375 (CID 155742375) is not available.
What is the SMILES notation for CID 155742375?
The canonical SMILES for CID 155742375 is CCC(C)(O)C(C)(C)O.[B][B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 155742375?
The InChIKey is KEBXAZAJUXOXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C6H13B2O2/c1-5-7(4,9)6(2,3)8;1-5(2,9)6(3,4)10-8-7/h8-9H,5H2,1-4H3;9H,1-4H3.
What are the key properties of CID 155742375?
CID 155742375 has a molecular weight of 270.99 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155742375 is sourced from PubChem (CID 155742375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).