CID 134967098

C12H20O+ — CID 134967098

IUPAC—
SMILESC/C=C/C1CCC([C+]COCC)C1
InChIInChI=1S/C12H20O/c1-3-5-11-6-7-12(10-11)8-9-13-4-2/h3,5,11-12H,4,6-7,9-10H2,1-2H3/q+1/b5-3+
InChIKeyMELMNWLXBLJWAG-HWKANZROSA-N
MW180.29 g/mol
LogP3.10
Rot. Bonds5

About CID 134967098

CID 134967098 (PubChem CID 134967098) has the molecular formula C12H20O+ and a molecular weight of 180.29 g/mol.

Molecular Properties

Compound NameCID 134967098
PubChem CID134967098
Molecular FormulaC12H20O+
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name—
SMILESC/C=C/C1CCC([C+]COCC)C1
InChIInChI=1S/C12H20O/c1-3-5-11-6-7-12(10-11)8-9-13-4-2/h3,5,11-12H,4,6-7,9-10H2,1-2H3/q+1/b5-3+
InChIKeyMELMNWLXBLJWAG-HWKANZROSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134967098?
The IUPAC name of CID 134967098 (CID 134967098) is not available.
What is the SMILES notation for CID 134967098?
The canonical SMILES for CID 134967098 is C/C=C/C1CCC([C+]COCC)C1.
What is the InChIKey of CID 134967098?
The InChIKey is MELMNWLXBLJWAG-HWKANZROSA-N. The full InChI is InChI=1S/C12H20O/c1-3-5-11-6-7-12(10-11)8-9-13-4-2/h3,5,11-12H,4,6-7,9-10H2,1-2H3/q+1/b5-3+.
What are the key properties of CID 134967098?
CID 134967098 has a molecular weight of 180.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134967098 is sourced from PubChem (CID 134967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).