CID 91370705

C4H9BO2 — CID 91370705

IUPAC—
SMILES[B]C(O)CC(C)O
InChIInChI=1S/C4H9BO2/c1-3(6)2-4(5)7/h3-4,6-7H,2H2,1H3
InChIKeyASWGHBYSJHPUSH-UHFFFAOYSA-N
MW99.93 g/mol
LogP-0.76
Rot. Bonds2

About CID 91370705

CID 91370705 (PubChem CID 91370705) has the molecular formula C4H9BO2 and a molecular weight of 99.93 g/mol.

Molecular Properties

Compound NameCID 91370705
PubChem CID91370705
Molecular FormulaC4H9BO2
Molecular Weight99.93 g/mol
Exact Mass100.07
IUPAC Name—
SMILES[B]C(O)CC(C)O
InChIInChI=1S/C4H9BO2/c1-3(6)2-4(5)7/h3-4,6-7H,2H2,1H3
InChIKeyASWGHBYSJHPUSH-UHFFFAOYSA-N
XLogP-0.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.93
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6395570
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lanthanum;tris(pentane-2,4-diol);dihydrate
CID 5245936
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
methane;(2R)-4-methylpentan-2-ol
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oxotitanium;bis(pentane-2,4-diol)
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Frequently Asked Questions

What is the IUPAC name of CID 91370705?
The IUPAC name of CID 91370705 (CID 91370705) is not available.
What is the SMILES notation for CID 91370705?
The canonical SMILES for CID 91370705 is [B]C(O)CC(C)O.
What is the InChIKey of CID 91370705?
The InChIKey is ASWGHBYSJHPUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO2/c1-3(6)2-4(5)7/h3-4,6-7H,2H2,1H3.
What are the key properties of CID 91370705?
CID 91370705 has a molecular weight of 99.93 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91370705 is sourced from PubChem (CID 91370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).