2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate

C19H30O5 — CID 175732668

IUPAC2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
SMILESCCCCC(C)OCCOCCOCCOC(=O)c1ccccc1
InChIInChI=1S/C19H30O5/c1-3-4-8-17(2)23-15-13-21-11-12-22-14-16-24-19(20)18-9-6-5-7-10-18/h5-7,9-10,17H,3-4,8,11-16H2,1-2H3
InChIKeySUXQRACRHSCDSF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.47
Rot. Bonds14

About 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate

2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate (PubChem CID 175732668) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
PubChem CID175732668
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
SMILESCCCCC(C)OCCOCCOCCOC(=O)c1ccccc1
InChIInChI=1S/C19H30O5/c1-3-4-8-17(2)23-15-13-21-11-12-22-14-16-24-19(20)18-9-6-5-7-10-18/h5-7,9-10,17H,3-4,8,11-16H2,1-2H3
InChIKeySUXQRACRHSCDSF-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxyethyl benzoate
CID 140608587
2-[2-(1-aminopropoxy)ethoxy]ethyl benzoate
CID 146533433
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
(111C)butyl benzoate
CID 11994383
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-[2-(butylamino)ethoxy]ethyl benzoate
CID 82532254
5-methyldecyl benzoate
CID 100952637
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
4-methoxypentyl benzoate
CID 177401647
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate?
The IUPAC name of 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate (CID 175732668) is 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate.
What is the SMILES notation for 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate?
The canonical SMILES for 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate is CCCCC(C)OCCOCCOCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate?
The InChIKey is SUXQRACRHSCDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-4-8-17(2)23-15-13-21-11-12-22-14-16-24-19(20)18-9-6-5-7-10-18/h5-7,9-10,17H,3-4,8,11-16H2,1-2H3.
What are the key properties of 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate?
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate has a molecular weight of 338.44 g/mol, XLogP of 3.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate is sourced from PubChem (CID 175732668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).