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

C24H32O3 — CID 21118871

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-7-8-17-26-22-15-11-21(12-16-22)24(25)27-23-13-9-20(10-14-23)18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3/t19-/m0/s1
InChIKeyGRCRRVLEAGHZGB-IBGZPJMESA-N
MW368.52 g/mol
LogP6.45
Rot. Bonds11

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

[4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate (PubChem CID 21118871) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate
PubChem CID21118871
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-7-8-17-26-22-15-11-21(12-16-22)24(25)27-23-13-9-20(10-14-23)18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3/t19-/m0/s1
InChIKeyGRCRRVLEAGHZGB-IBGZPJMESA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.45
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-hexoxybenzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate (CID 21118871) is [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate?
The InChIKey is GRCRRVLEAGHZGB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32O3/c1-4-6-7-8-17-26-22-15-11-21(12-16-22)24(25)27-23-13-9-20(10-14-23)18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-hexoxybenzoate has a molecular weight of 368.52 g/mol, XLogP of 6.45, 11 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-hexoxybenzoate is sourced from PubChem (CID 21118871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).