carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate

C13H16O4 — CID 160852641

IUPACcarbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate
SMILESCCc1cc(C)cc(CC(=O)OC)c1.O=C=O
InChIInChI=1S/C12H16O2.CO2/c1-4-10-5-9(2)6-11(7-10)8-12(13)14-3;2-1-3/h5-7H,4,8H2,1-3H3;
InChIKeySJLOMBDJPHJLJR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.69
Rot. Bonds3

About carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate

carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate (PubChem CID 160852641) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate.

Molecular Properties

Compound Namecarbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate
PubChem CID160852641
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namecarbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate
SMILESCCc1cc(C)cc(CC(=O)OC)c1.O=C=O
InChIInChI=1S/C12H16O2.CO2/c1-4-10-5-9(2)6-11(7-10)8-12(13)14-3;2-1-3/h5-7H,4,8H2,1-3H3;
InChIKeySJLOMBDJPHJLJR-UHFFFAOYSA-N
XLogP1.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-(4-ethyl-6-methyl-2-pyridinyl)acetate
CID 59382426
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[(3,5-dimethylphenyl)methylamino]acetate
CID 60687760
methyl 2-(2-ethyl-6-methoxy-4-methylphenyl)acetate
CID 59302016
methyl 2-(2-bromo-6-ethyl-4-methylphenyl)acetate
CID 58892842
methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
CID 134613663
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
1-[(3,5-diethylphenyl)methyl]-3-ethyl-5-[(3-ethyl-5-methylphenyl)methyl]benzene
CID 159034335
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate?
The IUPAC name of carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate (CID 160852641) is carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate.
What is the SMILES notation for carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate?
The canonical SMILES for carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate is CCc1cc(C)cc(CC(=O)OC)c1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate?
The InChIKey is SJLOMBDJPHJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.CO2/c1-4-10-5-9(2)6-11(7-10)8-12(13)14-3;2-1-3/h5-7H,4,8H2,1-3H3;.
What are the key properties of carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate?
carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate is sourced from PubChem (CID 160852641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).