2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate

C21H34O3 — CID 140608595

IUPAC2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
SMILESCCCCc1cc(CCCC)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C21H34O3/c1-5-7-9-18-13-19(10-8-6-2)15-20(14-18)21(22)24-12-11-23-16-17(3)4/h13-15,17H,5-12,16H2,1-4H3
InChIKeyBYIBSMCKRIYFEV-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.20
Rot. Bonds12

About 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate

2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate (PubChem CID 140608595) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
PubChem CID140608595
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
SMILESCCCCc1cc(CCCC)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C21H34O3/c1-5-7-9-18-13-19(10-8-6-2)15-20(14-18)21(22)24-12-11-23-16-17(3)4/h13-15,17H,5-12,16H2,1-4H3
InChIKeyBYIBSMCKRIYFEV-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.20
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-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
CID 140616375
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-decoxyethyl 3-butylbenzoate
CID 140608717
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
butyl 4-(2-methylpropoxy)benzoate
CID 82186422

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate (CID 140608595) is 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate is CCCCc1cc(CCCC)cc(C(=O)OCCOCC(C)C)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate?
The InChIKey is BYIBSMCKRIYFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-7-9-18-13-19(10-8-6-2)15-20(14-18)21(22)24-12-11-23-16-17(3)4/h13-15,17H,5-12,16H2,1-4H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate?
2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate has a molecular weight of 334.50 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate is sourced from PubChem (CID 140608595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).