CID 174148306

C13H21BO — CID 174148306

IUPAC—
SMILES[B]C(C)(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21BO/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3
InChIKeyNOQQTIAUHPZQLO-UHFFFAOYSA-N
MW204.12 g/mol
LogP2.47
Rot. Bonds2

About CID 174148306

CID 174148306 (PubChem CID 174148306) has the molecular formula C13H21BO and a molecular weight of 204.12 g/mol.

Molecular Properties

Compound NameCID 174148306
PubChem CID174148306
Molecular FormulaC13H21BO
Molecular Weight204.12 g/mol
Exact Mass204.17
IUPAC Name—
SMILES[B]C(C)(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21BO/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3
InChIKeyNOQQTIAUHPZQLO-UHFFFAOYSA-N
XLogP2.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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N-[5-(2,2-dimethylpropyl)-2-adamantylidene]hydroxylamine
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N,N-bis[2-(1-adamantyl)ethyl]-2-methylpropan-2-amine
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1-adamantylmethyl 2-bromo-2-methylpropanoate
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2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
1-adamantylmethyl-(2,2-dimethylpropyl)-methylazanium
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2-(1-adamantyl)-3-ethylpentan-2-ol
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1-adamantylmethyl 2-fluoro-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 174148306?
The IUPAC name of CID 174148306 (CID 174148306) is not available.
What is the SMILES notation for CID 174148306?
The canonical SMILES for CID 174148306 is [B]C(C)(O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of CID 174148306?
The InChIKey is NOQQTIAUHPZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO/c1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11,15H,2-8H2,1H3.
What are the key properties of CID 174148306?
CID 174148306 has a molecular weight of 204.12 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174148306 is sourced from PubChem (CID 174148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).