6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one

C12H18O3 — CID 140971223

IUPAC6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one
SMILESCCOC(C)(OCC)C1C=CC=CC1=O
InChIInChI=1S/C12H18O3/c1-4-14-12(3,15-5-2)10-8-6-7-9-11(10)13/h6-10H,4-5H2,1-3H3
InChIKeyHRBNFHGLBFUCNL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds5

About 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one

6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one (PubChem CID 140971223) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one
PubChem CID140971223
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one
SMILESCCOC(C)(OCC)C1C=CC=CC1=O
InChIInChI=1S/C12H18O3/c1-4-14-12(3,15-5-2)10-8-6-7-9-11(10)13/h6-10H,4-5H2,1-3H3
InChIKeyHRBNFHGLBFUCNL-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one (CID 140971223) is 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one is CCOC(C)(OCC)C1C=CC=CC1=O.
What is the InChIKey of 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is HRBNFHGLBFUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-12(3,15-5-2)10-8-6-7-9-11(10)13/h6-10H,4-5H2,1-3H3.
What are the key properties of 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one?
6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-diethoxyethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).