CID 87537377

C12H17BO2 — CID 87537377

IUPAC—
SMILES[B]OC(C)(C)C(C)(C)Oc1ccccc1
InChIInChI=1S/C12H17BO2/c1-11(2,12(3,4)15-13)14-10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyGXCKHFHWZLEVCD-UHFFFAOYSA-N
MW204.08 g/mol
LogP2.72
Rot. Bonds4

About CID 87537377

CID 87537377 (PubChem CID 87537377) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol.

Molecular Properties

Compound NameCID 87537377
PubChem CID87537377
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name—
SMILES[B]OC(C)(C)C(C)(C)Oc1ccccc1
InChIInChI=1S/C12H17BO2/c1-11(2,12(3,4)15-13)14-10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyGXCKHFHWZLEVCD-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 52.72
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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(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-chloro-1-phenoxyethanol
CID 66681023
triiodomethoxybenzene
CID 70252618
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
2-phenoxybutan-2-ylphosphane
CID 89070581
trifluoromethoxybenzene
CID 157402708
triphenoxymethylphosphane
CID 18472089
2-(1,1-diphenoxyethyl)phenol
CID 66866287

Frequently Asked Questions

What is the IUPAC name of CID 87537377?
The IUPAC name of CID 87537377 (CID 87537377) is not available.
What is the SMILES notation for CID 87537377?
The canonical SMILES for CID 87537377 is [B]OC(C)(C)C(C)(C)Oc1ccccc1.
What is the InChIKey of CID 87537377?
The InChIKey is GXCKHFHWZLEVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-11(2,12(3,4)15-13)14-10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of CID 87537377?
CID 87537377 has a molecular weight of 204.08 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87537377 is sourced from PubChem (CID 87537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).