2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate

C23H28O5 — CID 17171202

IUPAC2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC(C)C)c2)cc1
InChIInChI=1S/C23H28O5/c1-4-5-6-14-26-20-12-10-18(11-13-20)23(25)28-21-9-7-8-19(15-21)22(24)27-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3
InChIKeyIVJXUJDWDVIETN-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.29
Rot. Bonds10

About 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate

2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate (PubChem CID 17171202) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
PubChem CID17171202
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC(C)C)c2)cc1
InChIInChI=1S/C23H28O5/c1-4-5-6-14-26-20-12-10-18(11-13-20)23(25)28-21-9-7-8-19(15-21)22(24)27-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3
InChIKeyIVJXUJDWDVIETN-UHFFFAOYSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate?
The IUPAC name of 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate (CID 17171202) is 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate.
What is the SMILES notation for 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate?
The canonical SMILES for 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate is CCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC(C)C)c2)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate?
The InChIKey is IVJXUJDWDVIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-5-6-14-26-20-12-10-18(11-13-20)23(25)28-21-9-7-8-19(15-21)22(24)27-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate?
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate has a molecular weight of 384.47 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17171202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).