1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone

C10H14O3 — CID 143211196

IUPAC1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(OC)=C(C(C)=O)CC1
InChIInChI=1S/C10H14O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h6H,4-5H2,1-3H3
InChIKeyBLEHMLFQJMWGNO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.80
Rot. Bonds3

About 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone

1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 143211196) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID143211196
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC(OC)=C(C(C)=O)CC1
InChIInChI=1S/C10H14O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h6H,4-5H2,1-3H3
InChIKeyBLEHMLFQJMWGNO-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
2,2-Dimethyl-2,6,7,8-tetrahydro-5H-1-benzopyran-5-one
CID 11622435
5-Methoxy-toluchinon
CID 101141524
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
3-(1-Ethoxyvinyl)-2-cyclohexen-1-one
CID 11041079
3-(1-Butoxyethenyl)cyclohex-2-en-1-one
CID 14296317
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
3-(Methoxymethyl)-4-methylidenecyclohex-2-en-1-one
CID 101584362
3-(3-Methylbut-2-enoxy)cyclohex-2-en-1-one
CID 102168115
Methyl 2-methyl-6-oxo-4-propylpyran-3-carboxylate
CID 10822330
4-Methoxy-2,3-dipropylcyclohepta-2,4-dien-1-one
CID 11074980
2-Methyl-2,6,7,8-tetrahydro-chromen-5-one
CID 11557341

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone (CID 143211196) is 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC(OC)=C(C(C)=O)CC1.
What is the InChIKey of 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is BLEHMLFQJMWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 143211196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).