4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one

C12H14O2 — CID 125492291

IUPAC4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one
SMILESCC#CCOC1(CC)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h6-9H,4,10H2,1-2H3
InChIKeyOULQEYYEZJGYAE-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.87
Rot. Bonds3

About 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one

4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one (PubChem CID 125492291) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one
PubChem CID125492291
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one
SMILESCC#CCOC1(CC)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h6-9H,4,10H2,1-2H3
InChIKeyOULQEYYEZJGYAE-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one (CID 125492291) is 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one is CC#CCOC1(CC)C=CC(=O)C=C1.
What is the InChIKey of 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one?
The InChIKey is OULQEYYEZJGYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-5-10-14-12(4-2)8-6-11(13)7-9-12/h6-9H,4,10H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one?
4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one has a molecular weight of 190.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-4-ethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 125492291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).