1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone

C18H22O4 — CID 150274998

IUPAC1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
SMILESCCOC(C(=O)C1C=CC=CC1(OC)OC)c1ccccc1
InChIInChI=1S/C18H22O4/c1-4-22-17(14-10-6-5-7-11-14)16(19)15-12-8-9-13-18(15,20-2)21-3/h5-13,15,17H,4H2,1-3H3
InChIKeyGEJIIZWDMVKVBK-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.06
Rot. Bonds7

About 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone

1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone (PubChem CID 150274998) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone.

Molecular Properties

Compound Name1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
PubChem CID150274998
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
SMILESCCOC(C(=O)C1C=CC=CC1(OC)OC)c1ccccc1
InChIInChI=1S/C18H22O4/c1-4-22-17(14-10-6-5-7-11-14)16(19)15-12-8-9-13-18(15,20-2)21-3/h5-13,15,17H,4H2,1-3H3
InChIKeyGEJIIZWDMVKVBK-UHFFFAOYSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-phenyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622575
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
1-ethoxy-3-(2-methoxyphenyl)-1-phenylpropan-2-one
CID 116751795
1-ethoxy-1-phenylpent-4-yn-2-one
CID 116751695
2-[(2-ethoxy-2-phenylacetyl)-methylamino]propanoic acid
CID 119359065
2-ethoxy-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119504919
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210
ethyl 2-(2-ethoxy-2-phenylacetyl)benzoate
CID 141031593
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
1-ethoxy-3-(3-methoxyphenyl)-1-phenylpropan-2-one
CID 116751593

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone?
The IUPAC name of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone (CID 150274998) is 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone.
What is the SMILES notation for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone?
The canonical SMILES for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone is CCOC(C(=O)C1C=CC=CC1(OC)OC)c1ccccc1.
What is the InChIKey of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone?
The InChIKey is GEJIIZWDMVKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-22-17(14-10-6-5-7-11-14)16(19)15-12-8-9-13-18(15,20-2)21-3/h5-13,15,17H,4H2,1-3H3.
What are the key properties of 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone?
1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone has a molecular weight of 302.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone is sourced from PubChem (CID 150274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).