[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate

C28H38O4 — CID 6455081

IUPAC[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate
SMILESCCCCCCOc1ccc(C(=O)c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-8-10-12-22(3)32-28(30)25-15-13-23(14-16-25)27(29)24-17-19-26(20-18-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1
InChIKeyATPGHKPPEFHGKX-QFIPXVFZSA-N
MW438.61 g/mol
LogP7.39
Rot. Bonds15

About [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate

[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate (PubChem CID 6455081) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate
PubChem CID6455081
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate
SMILESCCCCCCOc1ccc(C(=O)c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-8-10-12-22(3)32-28(30)25-15-13-23(14-16-25)27(29)24-17-19-26(20-18-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1
InChIKeyATPGHKPPEFHGKX-QFIPXVFZSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate (CID 6455081) is [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate is CCCCCCOc1ccc(C(=O)c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate?
The InChIKey is ATPGHKPPEFHGKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38O4/c1-4-6-8-10-12-22(3)32-28(30)25-15-13-23(14-16-25)27(29)24-17-19-26(20-18-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate?
[(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate has a molecular weight of 438.61 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-(4-hexoxybenzoyl)benzoate is sourced from PubChem (CID 6455081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).