methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium

C12H15O+ — CID 101488593

IUPACmethyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium
SMILESC=CCCC=C1C=CC(=[O+]C)C=C1
InChIInChI=1S/C12H15O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h3,6-10H,1,4-5H2,2H3/q+1
InChIKeyZKGZZXINKRUEMA-UHFFFAOYSA-N
MW175.25 g/mol
LogP2.74
Rot. Bonds3

About methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium

methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium (PubChem CID 101488593) has the molecular formula C12H15O+ and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium.

Molecular Properties

Compound Namemethyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium
PubChem CID101488593
Molecular FormulaC12H15O+
Molecular Weight175.25 g/mol
Exact Mass175.11
IUPAC Namemethyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium
SMILESC=CCCC=C1C=CC(=[O+]C)C=C1
InChIInChI=1S/C12H15O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h3,6-10H,1,4-5H2,2H3/q+1
InChIKeyZKGZZXINKRUEMA-UHFFFAOYSA-N
XLogP2.74
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium?
The IUPAC name of methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium (CID 101488593) is methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium.
What is the SMILES notation for methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium?
The canonical SMILES for methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium is C=CCCC=C1C=CC(=[O+]C)C=C1.
What is the InChIKey of methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium?
The InChIKey is ZKGZZXINKRUEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h3,6-10H,1,4-5H2,2H3/q+1.
What are the key properties of methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium?
methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium has a molecular weight of 175.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-pent-4-enylidenecyclohexa-2,5-dien-1-ylidene)oxidanium is sourced from PubChem (CID 101488593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).