butyl 4-(2-methylpropoxy)benzoate

C15H22O3 — CID 82186422

IUPACbutyl 4-(2-methylpropoxy)benzoate
SMILESCCCCOC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H22O3/c1-4-5-10-17-15(16)13-6-8-14(9-7-13)18-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyGRJWVNXAUDSTHE-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.68
Rot. Bonds7

About butyl 4-(2-methylpropoxy)benzoate

butyl 4-(2-methylpropoxy)benzoate (PubChem CID 82186422) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namebutyl 4-(2-methylpropoxy)benzoate
PubChem CID82186422
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl 4-(2-methylpropoxy)benzoate
SMILESCCCCOC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H22O3/c1-4-5-10-17-15(16)13-6-8-14(9-7-13)18-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyGRJWVNXAUDSTHE-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
propyl 4-butoxybenzoate
CID 43389566
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate
CID 161417517
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
N'-[4-(2-methylpropoxy)benzoyl]-4-pentoxybenzohydrazide
CID 4935435
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-methylpropoxy)benzoate?
The IUPAC name of butyl 4-(2-methylpropoxy)benzoate (CID 82186422) is butyl 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for butyl 4-(2-methylpropoxy)benzoate?
The canonical SMILES for butyl 4-(2-methylpropoxy)benzoate is CCCCOC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of butyl 4-(2-methylpropoxy)benzoate?
The InChIKey is GRJWVNXAUDSTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-10-17-15(16)13-6-8-14(9-7-13)18-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of butyl 4-(2-methylpropoxy)benzoate?
butyl 4-(2-methylpropoxy)benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 82186422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).