(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate

C12H17FO3 — CID 166967522

IUPAC(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1=C(F)CC(C)C=C1
InChIInChI=1S/C12H17FO3/c1-9-3-4-10(11(13)7-9)8-16-12(14)5-6-15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyWEYBQMHRJWSWHU-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.39
Rot. Bonds5

About (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate

(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate (PubChem CID 166967522) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate.

Molecular Properties

Compound Name(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate
PubChem CID166967522
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1=C(F)CC(C)C=C1
InChIInChI=1S/C12H17FO3/c1-9-3-4-10(11(13)7-9)8-16-12(14)5-6-15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyWEYBQMHRJWSWHU-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate?
The IUPAC name of (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate (CID 166967522) is (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate.
What is the SMILES notation for (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate?
The canonical SMILES for (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate is COCCC(=O)OCC1=C(F)CC(C)C=C1.
What is the InChIKey of (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate?
The InChIKey is WEYBQMHRJWSWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-9-3-4-10(11(13)7-9)8-16-12(14)5-6-15-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate?
(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate has a molecular weight of 228.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl 3-methoxypropanoate is sourced from PubChem (CID 166967522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).