1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one

C14H24O5 — CID 126662145

IUPAC1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCOC(C)OCC.COC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C8H10O3.C6H14O2/c1-10-8(11-2)5-3-7(9)4-6-8;1-4-7-6(3)8-5-2/h3-6H,1-2H3;6H,4-5H2,1-3H3
InChIKeyUZKRTFRIHONGMI-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.08
Rot. Bonds6

About 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one

1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 126662145) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID126662145
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCOC(C)OCC.COC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C8H10O3.C6H14O2/c1-10-8(11-2)5-3-7(9)4-6-8;1-4-7-6(3)8-5-2/h3-6H,1-2H3;6H,4-5H2,1-3H3
InChIKeyUZKRTFRIHONGMI-UHFFFAOYSA-N
XLogP2.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one (CID 126662145) is 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one is CCOC(C)OCC.COC1(OC)C=CC(=O)C=C1.
What is the InChIKey of 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is UZKRTFRIHONGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C6H14O2/c1-10-8(11-2)5-3-7(9)4-6-8;1-4-7-6(3)8-5-2/h3-6H,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one?
1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 126662145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).