1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one

C13H20O3 — CID 150426321

IUPAC1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCCOC1(OCC)C=CC=CC1CC(C)=O
InChIInChI=1S/C13H20O3/c1-4-15-13(16-5-2)9-7-6-8-12(13)10-11(3)14/h6-9,12H,4-5,10H2,1-3H3
InChIKeyHIVHXXIBDJSLFG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds6

About 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one

1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one (PubChem CID 150426321) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one
PubChem CID150426321
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCCOC1(OCC)C=CC=CC1CC(C)=O
InChIInChI=1S/C13H20O3/c1-4-15-13(16-5-2)9-7-6-8-12(13)10-11(3)14/h6-9,12H,4-5,10H2,1-3H3
InChIKeyHIVHXXIBDJSLFG-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
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 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The IUPAC name of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one (CID 150426321) is 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one is CCOC1(OCC)C=CC=CC1CC(C)=O.
What is the InChIKey of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The InChIKey is HIVHXXIBDJSLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-13(16-5-2)9-7-6-8-12(13)10-11(3)14/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one?
1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)propan-2-one is sourced from PubChem (CID 150426321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).