(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate

C8H6O — CID 58646280

IUPAC(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
SMILES[H]/[C+]=c1\ccccc1=C[O-]
InChIInChI=1S/C8H6O/c1-7-4-2-3-5-8(7)6-9/h1-6H
InChIKeyBCXJMYXEBGJETI-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.93
Rot. Bonds

About (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate

(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate (PubChem CID 58646280) has the molecular formula C8H6O and a molecular weight of 118.13 g/mol. Its IUPAC name is (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate.

Molecular Properties

Compound Name(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
PubChem CID58646280
Molecular FormulaC8H6O
Molecular Weight118.13 g/mol
Exact Mass118.04
IUPAC Name(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
SMILES[H]/[C+]=c1\ccccc1=C[O-]
InChIInChI=1S/C8H6O/c1-7-4-2-3-5-8(7)6-9/h1-6H
InChIKeyBCXJMYXEBGJETI-UHFFFAOYSA-N
XLogP-0.93
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The IUPAC name of (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate (CID 58646280) is (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate.
What is the SMILES notation for (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The canonical SMILES for (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate is [H]/[C+]=c1\ccccc1=C[O-].
What is the InChIKey of (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The InChIKey is BCXJMYXEBGJETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c1-7-4-2-3-5-8(7)6-9/h1-6H.
What are the key properties of (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate has a molecular weight of 118.13 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate is sourced from PubChem (CID 58646280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).