methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate

C12H18O3 — CID 121001583

IUPACmethyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCOC(=O)CC1(C)C=CC(OC)=C(C)C1
InChIInChI=1S/C12H18O3/c1-9-7-12(2,8-11(13)15-4)6-5-10(9)14-3/h5-6H,7-8H2,1-4H3
InChIKeyDJVJQDQNKKCIQQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate

methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 121001583) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID121001583
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCOC(=O)CC1(C)C=CC(OC)=C(C)C1
InChIInChI=1S/C12H18O3/c1-9-7-12(2,8-11(13)15-4)6-5-10(9)14-3/h5-6H,7-8H2,1-4H3
InChIKeyDJVJQDQNKKCIQQ-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate (CID 121001583) is methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate is COC(=O)CC1(C)C=CC(OC)=C(C)C1.
What is the InChIKey of methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is DJVJQDQNKKCIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-7-12(2,8-11(13)15-4)6-5-10(9)14-3/h5-6H,7-8H2,1-4H3.
What are the key properties of methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate?
methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 121001583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).