butyl 2-ethoxy-3-ethylbenzoate

C15H22O3 — CID 141402321

IUPACbutyl 2-ethoxy-3-ethylbenzoate
SMILESCCCCOC(=O)c1cccc(CC)c1OCC
InChIInChI=1S/C15H22O3/c1-4-7-11-18-15(16)13-10-8-9-12(5-2)14(13)17-6-3/h8-10H,4-7,11H2,1-3H3
InChIKeyKJIPWPHACCSRCW-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.60
Rot. Bonds7

About butyl 2-ethoxy-3-ethylbenzoate

butyl 2-ethoxy-3-ethylbenzoate (PubChem CID 141402321) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl 2-ethoxy-3-ethylbenzoate.

Molecular Properties

Compound Namebutyl 2-ethoxy-3-ethylbenzoate
PubChem CID141402321
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl 2-ethoxy-3-ethylbenzoate
SMILESCCCCOC(=O)c1cccc(CC)c1OCC
InChIInChI=1S/C15H22O3/c1-4-7-11-18-15(16)13-10-8-9-12(5-2)14(13)17-6-3/h8-10H,4-7,11H2,1-3H3
InChIKeyKJIPWPHACCSRCW-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

hexyl 2-ethoxy-3-methoxybenzoate
CID 82186457
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-propylbenzoate
CID 20558593
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
butyl 8-(methoxymethyl)naphthalene-1-carboxylate
CID 139767839
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethoxy-3-ethylbenzoate?
The IUPAC name of butyl 2-ethoxy-3-ethylbenzoate (CID 141402321) is butyl 2-ethoxy-3-ethylbenzoate.
What is the SMILES notation for butyl 2-ethoxy-3-ethylbenzoate?
The canonical SMILES for butyl 2-ethoxy-3-ethylbenzoate is CCCCOC(=O)c1cccc(CC)c1OCC.
What is the InChIKey of butyl 2-ethoxy-3-ethylbenzoate?
The InChIKey is KJIPWPHACCSRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-7-11-18-15(16)13-10-8-9-12(5-2)14(13)17-6-3/h8-10H,4-7,11H2,1-3H3.
What are the key properties of butyl 2-ethoxy-3-ethylbenzoate?
butyl 2-ethoxy-3-ethylbenzoate 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 butyl 2-ethoxy-3-ethylbenzoate is sourced from PubChem (CID 141402321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).