propyl 4-butoxybenzoate

C14H20O3 — CID 43389566

IUPACpropyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C14H20O3/c1-3-5-11-16-13-8-6-12(7-9-13)14(15)17-10-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyAHHNVMLQQQVQET-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.43
Rot. Bonds7

About propyl 4-butoxybenzoate

propyl 4-butoxybenzoate (PubChem CID 43389566) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is propyl 4-butoxybenzoate.

Molecular Properties

Compound Namepropyl 4-butoxybenzoate
PubChem CID43389566
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namepropyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C14H20O3/c1-3-5-11-16-13-8-6-12(7-9-13)14(15)17-10-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyAHHNVMLQQQVQET-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.43
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

2-methoxyethyl 4-decoxybenzoate
CID 54021370
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
7-bromoheptyl 4-decoxybenzoate
CID 176548793
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220

Frequently Asked Questions

What is the IUPAC name of propyl 4-butoxybenzoate?
The IUPAC name of propyl 4-butoxybenzoate (CID 43389566) is propyl 4-butoxybenzoate.
What is the SMILES notation for propyl 4-butoxybenzoate?
The canonical SMILES for propyl 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of propyl 4-butoxybenzoate?
The InChIKey is AHHNVMLQQQVQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-11-16-13-8-6-12(7-9-13)14(15)17-10-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of propyl 4-butoxybenzoate?
propyl 4-butoxybenzoate has a molecular weight of 236.31 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-butoxybenzoate is sourced from PubChem (CID 43389566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).