CID 59084173

C9H18BO2 — CID 59084173

IUPAC—
SMILES[2H]C[B][C@@H]1O[C@H](COC)[C@H](C)C1C
InChIInChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6-,7?,8-,9-/m1/s1/i3D
InChIKeyOAGGYGZTOCUSEH-GIVOEWNJSA-N
MW170.06 g/mol
LogP1.38
Rot. Bonds4

About CID 59084173

CID 59084173 (PubChem CID 59084173) has the molecular formula C9H18BO2 and a molecular weight of 170.06 g/mol.

Molecular Properties

Compound NameCID 59084173
PubChem CID59084173
Molecular FormulaC9H18BO2
Molecular Weight170.06 g/mol
Exact Mass170.15
IUPAC Name—
SMILES[2H]C[B][C@@H]1O[C@H](COC)[C@H](C)C1C
InChIInChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6-,7?,8-,9-/m1/s1/i3D
InChIKeyOAGGYGZTOCUSEH-GIVOEWNJSA-N
XLogP1.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 173646228
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CID 176588650
2-(3-Methylbutan-2-yloxymethyl)oxolane
CID 77457674
3-Ethyl-2-(methoxymethyl)oxolane
CID 140191019
4-Ethyl-2-(methoxymethyl)oxolane
CID 140191131
2-(3-Methylbutoxymethyl)oxolane
CID 144332395
3-Methoxy-4-propan-2-yloxolane
CID 146488521
CID 161362597
CID 161362597
CID 161362598
CID 161362598
(2S,4R)-2-(ethoxymethyl)-4-propan-2-yloxolane
CID 178417084

Frequently Asked Questions

What is the IUPAC name of CID 59084173?
The IUPAC name of CID 59084173 (CID 59084173) is not available.
What is the SMILES notation for CID 59084173?
The canonical SMILES for CID 59084173 is [2H]C[B][C@@H]1O[C@H](COC)[C@H](C)C1C.
What is the InChIKey of CID 59084173?
The InChIKey is OAGGYGZTOCUSEH-GIVOEWNJSA-N. The full InChI is InChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6-,7?,8-,9-/m1/s1/i3D.
What are the key properties of CID 59084173?
CID 59084173 has a molecular weight of 170.06 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59084173 is sourced from PubChem (CID 59084173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).