4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate

C14H23O2- — CID 59271520

IUPAC4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate
SMILESCCCCOC1=C(C)C(C)C([O-])C=C1CC
InChIInChI=1S/C14H23O2/c1-5-7-8-16-14-11(4)10(3)13(15)9-12(14)6-2/h9-10,13H,5-8H2,1-4H3/q-1
InChIKeyOJSNGZXHQVQCGD-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.79
Rot. Bonds5

About 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate

4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate (PubChem CID 59271520) has the molecular formula C14H23O2- and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate.

Molecular Properties

Compound Name4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate
PubChem CID59271520
Molecular FormulaC14H23O2-
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate
SMILESCCCCOC1=C(C)C(C)C([O-])C=C1CC
InChIInChI=1S/C14H23O2/c1-5-7-8-16-14-11(4)10(3)13(15)9-12(14)6-2/h9-10,13H,5-8H2,1-4H3/q-1
InChIKeyOJSNGZXHQVQCGD-UHFFFAOYSA-N
XLogP2.79
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate?
The IUPAC name of 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate (CID 59271520) is 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate.
What is the SMILES notation for 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate?
The canonical SMILES for 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate is CCCCOC1=C(C)C(C)C([O-])C=C1CC.
What is the InChIKey of 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate?
The InChIKey is OJSNGZXHQVQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O2/c1-5-7-8-16-14-11(4)10(3)13(15)9-12(14)6-2/h9-10,13H,5-8H2,1-4H3/q-1.
What are the key properties of 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate?
4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate has a molecular weight of 223.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-olate is sourced from PubChem (CID 59271520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).