methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate

C13H20O3 — CID 53348316

IUPACmethyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCOC(=O)CC1C(C)=C(OC)C=CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-10(8-12(14)16-5)13(2,3)7-6-11(9)15-4/h6-7,10H,8H2,1-5H3
InChIKeyPHBBDGKMEYMOPN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate

methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 53348316) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID53348316
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
SMILESCOC(=O)CC1C(C)=C(OC)C=CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-10(8-12(14)16-5)13(2,3)7-6-11(9)15-4/h6-7,10H,8H2,1-5H3
InChIKeyPHBBDGKMEYMOPN-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate (CID 53348316) is methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate is COC(=O)CC1C(C)=C(OC)C=CC1(C)C.
What is the InChIKey of methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is PHBBDGKMEYMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-10(8-12(14)16-5)13(2,3)7-6-11(9)15-4/h6-7,10H,8H2,1-5H3.
What are the key properties of methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate?
methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 53348316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).