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

C16H18O3 — CID 22253865

IUPAC2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
SMILESCOC1(OC)C=CC=CC1CC(=O)c1ccccc1
InChIInChI=1S/C16H18O3/c1-18-16(19-2)11-7-6-10-14(16)12-15(17)13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3
InChIKeyFCVIKWCOHNCOIX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.99
Rot. Bonds5

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

2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone (PubChem CID 22253865) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
PubChem CID22253865
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
SMILESCOC1(OC)C=CC=CC1CC(=O)c1ccccc1
InChIInChI=1S/C16H18O3/c1-18-16(19-2)11-7-6-10-14(16)12-15(17)13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3
InChIKeyFCVIKWCOHNCOIX-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.99
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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Related Compounds

6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
CID 150274998
2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate
CID 150394409
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
methyl (2S)-2-phenacyl-2,5-dihydropyrrole-1-carboxylate
CID 163183549
3-methoxy-1-phenylpropan-1-one
CID 10942788
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(6-hydroxy-6-phenylmethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 22395583
1-phenyl(111C)propan-1-one
CID 11159350
(2R)-N-methoxy-N,2-dimethyl-5-oxo-5-phenylpentanamide
CID 161216773
tert-butyl (1R,2R,3R)-2-methyl-3-phenacylcyclopropane-1-carboxylate
CID 101156161
2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone
CID 71409518

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone?
The IUPAC name of 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone (CID 22253865) is 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone is COC1(OC)C=CC=CC1CC(=O)c1ccccc1.
What is the InChIKey of 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone?
The InChIKey is FCVIKWCOHNCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-18-16(19-2)11-7-6-10-14(16)12-15(17)13-8-4-3-5-9-13/h3-11,14H,12H2,1-2H3.
What are the key properties of 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone?
2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone has a molecular weight of 258.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone is sourced from PubChem (CID 22253865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).