1-hexoxyethyl 2-ethylbenzoate

C17H26O3 — CID 121375698

IUPAC1-hexoxyethyl 2-ethylbenzoate
SMILESCCCCCCOC(C)OC(=O)c1ccccc1CC
InChIInChI=1S/C17H26O3/c1-4-6-7-10-13-19-14(3)20-17(18)16-12-9-8-11-15(16)5-2/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyFTXLTJNYGQQKTC-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.35
Rot. Bonds9

About 1-hexoxyethyl 2-ethylbenzoate

1-hexoxyethyl 2-ethylbenzoate (PubChem CID 121375698) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-hexoxyethyl 2-ethylbenzoate.

Molecular Properties

Compound Name1-hexoxyethyl 2-ethylbenzoate
PubChem CID121375698
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-hexoxyethyl 2-ethylbenzoate
SMILESCCCCCCOC(C)OC(=O)c1ccccc1CC
InChIInChI=1S/C17H26O3/c1-4-6-7-10-13-19-14(3)20-17(18)16-12-9-8-11-15(16)5-2/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyFTXLTJNYGQQKTC-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octyl 2-propylbenzoate
CID 20558589
2-hexyldecyl 2-ethylbenzoate
CID 139434549
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
CID 91720439
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of 1-hexoxyethyl 2-ethylbenzoate?
The IUPAC name of 1-hexoxyethyl 2-ethylbenzoate (CID 121375698) is 1-hexoxyethyl 2-ethylbenzoate.
What is the SMILES notation for 1-hexoxyethyl 2-ethylbenzoate?
The canonical SMILES for 1-hexoxyethyl 2-ethylbenzoate is CCCCCCOC(C)OC(=O)c1ccccc1CC.
What is the InChIKey of 1-hexoxyethyl 2-ethylbenzoate?
The InChIKey is FTXLTJNYGQQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-7-10-13-19-14(3)20-17(18)16-12-9-8-11-15(16)5-2/h8-9,11-12,14H,4-7,10,13H2,1-3H3.
What are the key properties of 1-hexoxyethyl 2-ethylbenzoate?
1-hexoxyethyl 2-ethylbenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxyethyl 2-ethylbenzoate is sourced from PubChem (CID 121375698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).