benzyl 4-propanoyloxybutanoate

C14H18O4 — CID 163613543

IUPACbenzyl 4-propanoyloxybutanoate
SMILESCCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-2-13(15)17-10-6-9-14(16)18-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyHHZOAUHNDWYIAD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.46
Rot. Bonds7

About benzyl 4-propanoyloxybutanoate

benzyl 4-propanoyloxybutanoate (PubChem CID 163613543) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is benzyl 4-propanoyloxybutanoate.

Molecular Properties

Compound Namebenzyl 4-propanoyloxybutanoate
PubChem CID163613543
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebenzyl 4-propanoyloxybutanoate
SMILESCCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-2-13(15)17-10-6-9-14(16)18-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyHHZOAUHNDWYIAD-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl propanoate;butyl propanoate
CID 19966788
benzyl propanoate;hydrochloride
CID 140986165
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
benzyl heptadecanoate
CID 522569
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
benzyl butanoate;propanoic acid
CID 175271849
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 4-propanoyloxybutanoate?
The IUPAC name of benzyl 4-propanoyloxybutanoate (CID 163613543) is benzyl 4-propanoyloxybutanoate.
What is the SMILES notation for benzyl 4-propanoyloxybutanoate?
The canonical SMILES for benzyl 4-propanoyloxybutanoate is CCC(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-propanoyloxybutanoate?
The InChIKey is HHZOAUHNDWYIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-13(15)17-10-6-9-14(16)18-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of benzyl 4-propanoyloxybutanoate?
benzyl 4-propanoyloxybutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-propanoyloxybutanoate is sourced from PubChem (CID 163613543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).