benzyl butanoate;propanoic acid

C14H20O4 — CID 175271849

IUPACbenzyl butanoate;propanoic acid
SMILESCCC(=O)O.CCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2.C3H6O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-3(4)5/h3-5,7-8H,2,6,9H2,1H3;2H2,1H3,(H,4,5)
InChIKeyLFKXBSFGJDIVML-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.01
Rot. Bonds5

About benzyl butanoate;propanoic acid

benzyl butanoate;propanoic acid (PubChem CID 175271849) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is benzyl butanoate;propanoic acid.

Molecular Properties

Compound Namebenzyl butanoate;propanoic acid
PubChem CID175271849
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebenzyl butanoate;propanoic acid
SMILESCCC(=O)O.CCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2.C3H6O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-3(4)5/h3-5,7-8H,2,6,9H2,1H3;2H2,1H3,(H,4,5)
InChIKeyLFKXBSFGJDIVML-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl butanoate isocyanate
CID 22617239
benzyl 4-oxoheptanoate
CID 172815327
benzyl propanoate;hydrochloride
CID 140986165
benzyl heptadecanoate
CID 522569
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 4-amino-5-oxooctanoate
CID 123170480
dibenzyl 4-oxoheptanedioate
CID 14639376
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl propanoate;butyl propanoate
CID 19966788

Frequently Asked Questions

What is the IUPAC name of benzyl butanoate;propanoic acid?
The IUPAC name of benzyl butanoate;propanoic acid (CID 175271849) is benzyl butanoate;propanoic acid.
What is the SMILES notation for benzyl butanoate;propanoic acid?
The canonical SMILES for benzyl butanoate;propanoic acid is CCC(=O)O.CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl butanoate;propanoic acid?
The InChIKey is LFKXBSFGJDIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C3H6O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-2-3(4)5/h3-5,7-8H,2,6,9H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of benzyl butanoate;propanoic acid?
benzyl butanoate;propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butanoate;propanoic acid is sourced from PubChem (CID 175271849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).