CID 12631722

C6H9 — CID 12631722

IUPAC—
SMILES[C]#CC(C)(C)C
InChIInChI=1S/C6H9/c1-5-6(2,3)4/h2-4H3
InChIKeyLSXBJYMSBYFMBL-UHFFFAOYSA-N
MW81.14 g/mol
LogP1.62
Rot. Bonds

About CID 12631722

CID 12631722 (PubChem CID 12631722) has the molecular formula C6H9 and a molecular weight of 81.14 g/mol.

Molecular Properties

Compound NameCID 12631722
PubChem CID12631722
Molecular FormulaC6H9
Molecular Weight81.14 g/mol
Exact Mass81.07
IUPAC Name—
SMILES[C]#CC(C)(C)C
InChIInChI=1S/C6H9/c1-5-6(2,3)4/h2-4H3
InChIKeyLSXBJYMSBYFMBL-UHFFFAOYSA-N
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.14
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethylpropylidynetungsten
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3,3-dimethylbut-1-yne chloride
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CID 101035751
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1-chloro-3,3-dimethylbut-1-yne
CID 11423579
potassium 3,3-dimethylbut-1-yne-1-thiolate
CID 23668934
cobalt;3,3-dimethylbut-1-yne;methanone
CID 175068108
lithium 3,3-dimethylbut-1-yne-1-thiolate
CID 23689751
2,2-dimethylpropanenitrile;tris(2-methanidyl-2-methylpropane);vanadium
CID 134898427
(E)-6-chloro-2-methylhex-5-en-3-yn-2-amine
CID 131243522
2,2-dimethylpropane;trihydrate
CID 172866132

Frequently Asked Questions

What is the IUPAC name of CID 12631722?
The IUPAC name of CID 12631722 (CID 12631722) is not available.
What is the SMILES notation for CID 12631722?
The canonical SMILES for CID 12631722 is [C]#CC(C)(C)C.
What is the InChIKey of CID 12631722?
The InChIKey is LSXBJYMSBYFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9/c1-5-6(2,3)4/h2-4H3.
What are the key properties of CID 12631722?
CID 12631722 has a molecular weight of 81.14 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12631722 is sourced from PubChem (CID 12631722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).