CID 23401540

C9H17BO2 — CID 23401540

IUPAC—
SMILES[B]C1OC(CO)C(C(C)C)C1C
InChIInChI=1S/C9H17BO2/c1-5(2)8-6(3)9(10)12-7(8)4-11/h5-9,11H,4H2,1-3H3
InChIKeySLUJDNJJBLWPDT-UHFFFAOYSA-N
MW168.04 g/mol
LogP0.78
Rot. Bonds2

About CID 23401540

CID 23401540 (PubChem CID 23401540) has the molecular formula C9H17BO2 and a molecular weight of 168.04 g/mol.

Molecular Properties

Compound NameCID 23401540
PubChem CID23401540
Molecular FormulaC9H17BO2
Molecular Weight168.04 g/mol
Exact Mass168.13
IUPAC Name—
SMILES[B]C1OC(CO)C(C(C)C)C1C
InChIInChI=1S/C9H17BO2/c1-5(2)8-6(3)9(10)12-7(8)4-11/h5-9,11H,4H2,1-3H3
InChIKeySLUJDNJJBLWPDT-UHFFFAOYSA-N
XLogP0.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.04
LogP ≤ 50.78
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

[(2S,5S)-5-methyl-3,4-di(propan-2-yl)oxolan-2-yl]methanol
CID 147504742
CID 147807924
CID 147807924
CID 90129061
CID 90129061
[(2S,3S,4R,5R,6S)-3,4,5-trimethyl-6-propan-2-yloxan-2-yl]methanol
CID 59651572
CID 21040981
CID 21040981
6-(hydroxymethyl)-5-propan-2-yloxane-2,4-diol
CID 167208192
CID 23594186
CID 23594186
CID 135037064
CID 135037064
[(3S,4R,6R)-3,4-dimethyl-6-propan-2-yl-3,4,5,6-tetrahydro-2H-pyran-5-id-2-yl]methanol;yttrium
CID 146746117
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
CID 140772721
CID 140772721
[(2R,3R)-3-[(2S)-butan-2-yl]oxiran-2-yl]methanol
CID 11094654

Frequently Asked Questions

What is the IUPAC name of CID 23401540?
The IUPAC name of CID 23401540 (CID 23401540) is not available.
What is the SMILES notation for CID 23401540?
The canonical SMILES for CID 23401540 is [B]C1OC(CO)C(C(C)C)C1C.
What is the InChIKey of CID 23401540?
The InChIKey is SLUJDNJJBLWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2/c1-5(2)8-6(3)9(10)12-7(8)4-11/h5-9,11H,4H2,1-3H3.
What are the key properties of CID 23401540?
CID 23401540 has a molecular weight of 168.04 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23401540 is sourced from PubChem (CID 23401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).