ethyl 2-methoxy-6-pentylbenzoate

C15H22O3 — CID 15433169

IUPACethyl 2-methoxy-6-pentylbenzoate
SMILESCCCCCc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C15H22O3/c1-4-6-7-9-12-10-8-11-13(17-3)14(12)15(16)18-5-2/h8,10-11H,4-7,9H2,1-3H3
InChIKeyLSWFJYXDAADZHM-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-methoxy-6-pentylbenzoate

ethyl 2-methoxy-6-pentylbenzoate (PubChem CID 15433169) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-methoxy-6-pentylbenzoate.

Molecular Properties

Compound Nameethyl 2-methoxy-6-pentylbenzoate
PubChem CID15433169
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-methoxy-6-pentylbenzoate
SMILESCCCCCc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C15H22O3/c1-4-6-7-9-12-10-8-11-13(17-3)14(12)15(16)18-5-2/h8,10-11H,4-7,9H2,1-3H3
InChIKeyLSWFJYXDAADZHM-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.60
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-decyl-6-methoxybenzoic acid
CID 20757679
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid
CID 155930906
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
2-heptadecyl-6-methoxyphenol
CID 10713705
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-6-pentylbenzoate?
The IUPAC name of ethyl 2-methoxy-6-pentylbenzoate (CID 15433169) is ethyl 2-methoxy-6-pentylbenzoate.
What is the SMILES notation for ethyl 2-methoxy-6-pentylbenzoate?
The canonical SMILES for ethyl 2-methoxy-6-pentylbenzoate is CCCCCc1cccc(OC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-methoxy-6-pentylbenzoate?
The InChIKey is LSWFJYXDAADZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-6-7-9-12-10-8-11-13(17-3)14(12)15(16)18-5-2/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of ethyl 2-methoxy-6-pentylbenzoate?
ethyl 2-methoxy-6-pentylbenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-6-pentylbenzoate is sourced from PubChem (CID 15433169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).