ethyl 4-[(2S)-2-benzyloctoxy]benzoate

C24H32O3 — CID 102414210

IUPACethyl 4-[(2S)-2-benzyloctoxy]benzoate
SMILESCCCCCC[C@H](COc1ccc(C(=O)OCC)cc1)Cc1ccccc1
InChIInChI=1S/C24H32O3/c1-3-5-6-8-13-21(18-20-11-9-7-10-12-20)19-27-23-16-14-22(15-17-23)24(25)26-4-2/h7,9-12,14-17,21H,3-6,8,13,18-19H2,1-2H3/t21-/m0/s1
InChIKeyAFIDCMYGVWOZJP-NRFANRHFSA-N
MW368.52 g/mol
LogP6.07
Rot. Bonds12

About ethyl 4-[(2S)-2-benzyloctoxy]benzoate

ethyl 4-[(2S)-2-benzyloctoxy]benzoate (PubChem CID 102414210) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-benzyloctoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-benzyloctoxy]benzoate
PubChem CID102414210
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameethyl 4-[(2S)-2-benzyloctoxy]benzoate
SMILESCCCCCC[C@H](COc1ccc(C(=O)OCC)cc1)Cc1ccccc1
InChIInChI=1S/C24H32O3/c1-3-5-6-8-13-21(18-20-11-9-7-10-12-20)19-27-23-16-14-22(15-17-23)24(25)26-4-2/h7,9-12,14-17,21H,3-6,8,13,18-19H2,1-2H3/t21-/m0/s1
InChIKeyAFIDCMYGVWOZJP-NRFANRHFSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.07
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

ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
3-hexylundecyl benzoate
CID 134363944
2-benzyltetradecylbenzene
CID 22920205
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
2-benzyloctoxymethylbenzene
CID 134979791
2-aminodecyl benzoate
CID 141308993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-benzyloctoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-2-benzyloctoxy]benzoate (CID 102414210) is ethyl 4-[(2S)-2-benzyloctoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-2-benzyloctoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-2-benzyloctoxy]benzoate is CCCCCC[C@H](COc1ccc(C(=O)OCC)cc1)Cc1ccccc1.
What is the InChIKey of ethyl 4-[(2S)-2-benzyloctoxy]benzoate?
The InChIKey is AFIDCMYGVWOZJP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32O3/c1-3-5-6-8-13-21(18-20-11-9-7-10-12-20)19-27-23-16-14-22(15-17-23)24(25)26-4-2/h7,9-12,14-17,21H,3-6,8,13,18-19H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-benzyloctoxy]benzoate?
ethyl 4-[(2S)-2-benzyloctoxy]benzoate has a molecular weight of 368.52 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-benzyloctoxy]benzoate is sourced from PubChem (CID 102414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).