2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate

C14H19FO3 — CID 106450528

IUPAC2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
SMILESCc1cc(C(=O)OCCOCC(C)C)ccc1F
InChIInChI=1S/C14H19FO3/c1-10(2)9-17-6-7-18-14(16)12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyLUGAPFBUONJZJM-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.96
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate

2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate (PubChem CID 106450528) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
PubChem CID106450528
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
SMILESCc1cc(C(=O)OCCOCC(C)C)ccc1F
InChIInChI=1S/C14H19FO3/c1-10(2)9-17-6-7-18-14(16)12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyLUGAPFBUONJZJM-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866
butyl 4-fluoro-3-methylbenzoate
CID 63297434
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
2-(2-methylpropoxy)ethyl 2-fluoro-4-methoxybenzoate
CID 106450495
2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
CID 140616375
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-(2-ethoxyethoxy)ethyl 3-methyl-4-propan-2-ylbenzoate
CID 130428070
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate (CID 106450528) is 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate is Cc1cc(C(=O)OCCOCC(C)C)ccc1F.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate?
The InChIKey is LUGAPFBUONJZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-10(2)9-17-6-7-18-14(16)12-4-5-13(15)11(3)8-12/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate?
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate has a molecular weight of 254.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate is sourced from PubChem (CID 106450528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).