benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid

C28H48O8 — CID 175760727

IUPACbenzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
SMILESCCC(C)(CC)C(=O)O.CCCC(=O)OCc1ccccc1.CCCCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C11H14O2.C7H14O2.C6H12O2.C4H8O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-4-7(3,5-2)6(8)9;1-3-4-5-8-6(2)7;1-3-6-4(2)5/h3-5,7-8H,2,6,9H2,1H3;4-5H2,1-3H3,(H,8,9);3-5H2,1-2H3;3H2,1-2H3
InChIKeyDLHUOTJGFJVKPK-UHFFFAOYSA-N
MW512.68 g/mol
LogP6.35
Rot. Bonds11

About benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid

benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid (PubChem CID 175760727) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid.

Molecular Properties

Compound Namebenzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
PubChem CID175760727
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Namebenzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
SMILESCCC(C)(CC)C(=O)O.CCCC(=O)OCc1ccccc1.CCCCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C11H14O2.C7H14O2.C6H12O2.C4H8O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-4-7(3,5-2)6(8)9;1-3-4-5-8-6(2)7;1-3-6-4(2)5/h3-5,7-8H,2,6,9H2,1H3;4-5H2,1-3H3,(H,8,9);3-5H2,1-2H3;3H2,1-2H3
InChIKeyDLHUOTJGFJVKPK-UHFFFAOYSA-N
XLogP6.35
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl acetate;butyl acetate
CID 158391193
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl propanoate;butyl propanoate
CID 19966788
benzyl butanoate;propanoic acid
CID 175271849
2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
CID 10605942
benzyl heptadecanoate
CID 522569
benzyl acetate;dodecane
CID 138609592
butyl acetate;4-phenylbutan-2-one
CID 174875943
benzyl butanoate isocyanate
CID 22617239
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
benzoic acid;butyl acetate
CID 67420594

Frequently Asked Questions

What is the IUPAC name of benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid?
The IUPAC name of benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid (CID 175760727) is benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid.
What is the SMILES notation for benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid?
The canonical SMILES for benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid is CCC(C)(CC)C(=O)O.CCCC(=O)OCc1ccccc1.CCCCOC(C)=O.CCOC(C)=O.
What is the InChIKey of benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid?
The InChIKey is DLHUOTJGFJVKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C7H14O2.C6H12O2.C4H8O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;1-4-7(3,5-2)6(8)9;1-3-4-5-8-6(2)7;1-3-6-4(2)5/h3-5,7-8H,2,6,9H2,1H3;4-5H2,1-3H3,(H,8,9);3-5H2,1-2H3;3H2,1-2H3.
What are the key properties of benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid?
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid has a molecular weight of 512.68 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid is sourced from PubChem (CID 175760727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).