CID 158911763

C4H13B2O4 — CID 158911763

IUPAC—
SMILESCCCCB(O)O.O[B]O
InChIInChI=1S/C4H11BO2.BH2O2/c1-2-3-4-5(6)7;2-1-3/h6-7H,2-4H2,1H3;2-3H
InChIKeyYLBDNOQALSXOLT-UHFFFAOYSA-N
MW146.77 g/mol
LogP-1.24
Rot. Bonds3

About CID 158911763

CID 158911763 (PubChem CID 158911763) has the molecular formula C4H13B2O4 and a molecular weight of 146.77 g/mol.

Molecular Properties

Compound NameCID 158911763
PubChem CID158911763
Molecular FormulaC4H13B2O4
Molecular Weight146.77 g/mol
Exact Mass147.10
IUPAC Name—
SMILESCCCCB(O)O.O[B]O
InChIInChI=1S/C4H11BO2.BH2O2/c1-2-3-4-5(6)7;2-1-3/h6-7H,2-4H2,1H3;2-3H
InChIKeyYLBDNOQALSXOLT-UHFFFAOYSA-N
XLogP-1.24
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.77
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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octadecylboronic acid
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butylboronic acid;(6S)-heptane-1,6-diamine
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CID 156634462
CID 156634462
CID 156634460
CID 156634460
(3-hexyl-3-methylnonyl)boronic acid
CID 174090201
CID 131878919
CID 131878919
boric acid;tris(butan-1-ol)
CID 172752185
1-boronoheptan-2-ylboronic acid
CID 174998991
butoxymethylboronic acid
CID 53421464
1-boronooctylboronic acid
CID 162767172

Frequently Asked Questions

What is the IUPAC name of CID 158911763?
The IUPAC name of CID 158911763 (CID 158911763) is not available.
What is the SMILES notation for CID 158911763?
The canonical SMILES for CID 158911763 is CCCCB(O)O.O[B]O.
What is the InChIKey of CID 158911763?
The InChIKey is YLBDNOQALSXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BO2.BH2O2/c1-2-3-4-5(6)7;2-1-3/h6-7H,2-4H2,1H3;2-3H.
What are the key properties of CID 158911763?
CID 158911763 has a molecular weight of 146.77 g/mol, XLogP of -1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158911763 is sourced from PubChem (CID 158911763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).