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

C23H30O2 — CID 21118874

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-4-6-7-8-19-9-13-21(14-10-19)23(24)25-22-15-11-20(12-16-22)17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m0/s1
InChIKeyYCZTXNHTLUKHQL-SFHVURJKSA-N
MW338.49 g/mol
LogP6.23
Rot. Bonds9

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

[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate (PubChem CID 21118874) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate
PubChem CID21118874
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-4-6-7-8-19-9-13-21(14-10-19)23(24)25-22-15-11-20(12-16-22)17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m0/s1
InChIKeyYCZTXNHTLUKHQL-SFHVURJKSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentylbenzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate (CID 21118874) is [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate?
The InChIKey is YCZTXNHTLUKHQL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30O2/c1-4-6-7-8-19-9-13-21(14-10-19)23(24)25-22-15-11-20(12-16-22)17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate has a molecular weight of 338.49 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 21118874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).