[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate

C26H36O3 — CID 21118872

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1
InChIKeyXSEXHHROOVDZBQ-NRFANRHFSA-N
MW396.57 g/mol
LogP7.23
Rot. Bonds13

About [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate

[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate (PubChem CID 21118872) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
PubChem CID21118872
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1
InChIKeyXSEXHHROOVDZBQ-NRFANRHFSA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate (CID 21118872) is [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate?
The InChIKey is XSEXHHROOVDZBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate has a molecular weight of 396.57 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 21118872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).