(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate

C23H30O3 — CID 54161779

IUPAC(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate
SMILESCCCC(CC)c1ccccc1OC(=O)c1ccc(C(C)OCC)cc1
InChIInChI=1S/C23H30O3/c1-5-10-18(6-2)21-11-8-9-12-22(21)26-23(24)20-15-13-19(14-16-20)17(4)25-7-3/h8-9,11-18H,5-7,10H2,1-4H3
InChIKeyOOXSGSDXRYGUKB-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.30
Rot. Bonds9

About (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate

(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate (PubChem CID 54161779) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate.

Molecular Properties

Compound Name(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate
PubChem CID54161779
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate
SMILESCCCC(CC)c1ccccc1OC(=O)c1ccc(C(C)OCC)cc1
InChIInChI=1S/C23H30O3/c1-5-10-18(6-2)21-11-8-9-12-22(21)26-23(24)20-15-13-19(14-16-20)17(4)25-7-3/h8-9,11-18H,5-7,10H2,1-4H3
InChIKeyOOXSGSDXRYGUKB-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-hexan-3-ylbenzoate
CID 57201082
(4-hexan-3-ylphenyl) 4-[4-(1-propoxyethyl)phenyl]benzoate
CID 57239550
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 23165806
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
phenyl 4-pentan-2-ylbenzoate
CID 57043329
benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
CID 57186620
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059

Frequently Asked Questions

What is the IUPAC name of (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate?
The IUPAC name of (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate (CID 54161779) is (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate.
What is the SMILES notation for (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate?
The canonical SMILES for (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate is CCCC(CC)c1ccccc1OC(=O)c1ccc(C(C)OCC)cc1.
What is the InChIKey of (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate?
The InChIKey is OOXSGSDXRYGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-10-18(6-2)21-11-8-9-12-22(21)26-23(24)20-15-13-19(14-16-20)17(4)25-7-3/h8-9,11-18H,5-7,10H2,1-4H3.
What are the key properties of (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate?
(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate has a molecular weight of 354.49 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate is sourced from PubChem (CID 54161779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).