CID 58870598

C7H13BO2 — CID 58870598

IUPAC—
SMILES[B][C@@H]1O[C@H](CC)[C@H](C)C1O
InChIInChI=1S/C7H13BO2/c1-3-5-4(2)6(9)7(8)10-5/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1
InChIKeyAICZJPGVOSVCRU-NTIFKLMLSA-N
MW139.99 g/mol
LogP0.29
Rot. Bonds1

About CID 58870598

CID 58870598 (PubChem CID 58870598) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 58870598
PubChem CID58870598
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CC)[C@H](C)C1O
InChIInChI=1S/C7H13BO2/c1-3-5-4(2)6(9)7(8)10-5/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1
InChIKeyAICZJPGVOSVCRU-NTIFKLMLSA-N
XLogP0.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.29
H-Bond Donors ≤ 51
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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(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 59046301
CID 58545492
CID 58545492
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
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(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
CID 147807924
CID 147807924
CID 90129061
CID 90129061
actinium;(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063588
(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of CID 58870598?
The IUPAC name of CID 58870598 (CID 58870598) is not available.
What is the SMILES notation for CID 58870598?
The canonical SMILES for CID 58870598 is [B][C@@H]1O[C@H](CC)[C@H](C)C1O.
What is the InChIKey of CID 58870598?
The InChIKey is AICZJPGVOSVCRU-NTIFKLMLSA-N. The full InChI is InChI=1S/C7H13BO2/c1-3-5-4(2)6(9)7(8)10-5/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1.
What are the key properties of CID 58870598?
CID 58870598 has a molecular weight of 139.99 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58870598 is sourced from PubChem (CID 58870598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).