CID 176685762

C9H18B2O2 — CID 176685762

IUPAC—
SMILESCCC.[B]C1([B])CC(O)CCCO1
InChIInChI=1S/C6H10B2O2.C3H8/c7-6(8)4-5(9)2-1-3-10-6;1-3-2/h5,9H,1-4H2;3H2,1-2H3
InChIKeyRYYALXOWKJOAKV-UHFFFAOYSA-N
MW179.87 g/mol
LogP0.95
Rot. Bonds

About CID 176685762

CID 176685762 (PubChem CID 176685762) has the molecular formula C9H18B2O2 and a molecular weight of 179.87 g/mol.

Molecular Properties

Compound NameCID 176685762
PubChem CID176685762
Molecular FormulaC9H18B2O2
Molecular Weight179.87 g/mol
Exact Mass180.15
IUPAC Name—
SMILESCCC.[B]C1([B])CC(O)CCCO1
InChIInChI=1S/C6H10B2O2.C3H8/c7-6(8)4-5(9)2-1-3-10-6;1-3-2/h5,9H,1-4H2;3H2,1-2H3
InChIKeyRYYALXOWKJOAKV-UHFFFAOYSA-N
XLogP0.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.87
LogP ≤ 50.95
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

2-cyclopropyl-2-ethyloxan-4-ol
CID 64919382
1,6-dioxaspiro[4.5]decan-9-ol
CID 10975764
(5R,9S)-1,6-dioxaspiro[4.5]decan-9-ol
CID 130857690
ethane;methanol;oxepan-3-ol;propane
CID 176685478
2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
CID 21246036
cis-(1R,3R)-1-propylcyclohexane-1,3-diol
CID 172696211
3-tert-butyl-3-ethylcyclohexan-1-ol
CID 89045709
cyclohexanol;methanol
CID 18353815
ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
CID 102298649
oxolan-3-ol;propane
CID 144858845
cyclododecanol;ethoxyethane
CID 70443501
cyclohexanol;cyclooctanol
CID 22461579

Frequently Asked Questions

What is the IUPAC name of CID 176685762?
The IUPAC name of CID 176685762 (CID 176685762) is not available.
What is the SMILES notation for CID 176685762?
The canonical SMILES for CID 176685762 is CCC.[B]C1([B])CC(O)CCCO1.
What is the InChIKey of CID 176685762?
The InChIKey is RYYALXOWKJOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10B2O2.C3H8/c7-6(8)4-5(9)2-1-3-10-6;1-3-2/h5,9H,1-4H2;3H2,1-2H3.
What are the key properties of CID 176685762?
CID 176685762 has a molecular weight of 179.87 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176685762 is sourced from PubChem (CID 176685762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).