benzyl acetate;butyl acetate

C15H22O4 — CID 158391193

IUPACbenzyl acetate;butyl acetate
SMILESCC(=O)OCc1ccccc1.CCCCOC(C)=O
InChIInChI=1S/C9H10O2.C6H12O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5-8-6(2)7/h2-6H,7H2,1H3;3-5H2,1-2H3
InChIKeyGWZGLKWRIXBVOL-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.10
Rot. Bonds5

About benzyl acetate;butyl acetate

benzyl acetate;butyl acetate (PubChem CID 158391193) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is benzyl acetate;butyl acetate.

Molecular Properties

Compound Namebenzyl acetate;butyl acetate
PubChem CID158391193
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namebenzyl acetate;butyl acetate
SMILESCC(=O)OCc1ccccc1.CCCCOC(C)=O
InChIInChI=1S/C9H10O2.C6H12O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5-8-6(2)7/h2-6H,7H2,1H3;3-5H2,1-2H3
InChIKeyGWZGLKWRIXBVOL-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl acetate;butyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl acetate;dodecane
CID 138609592
benzyl acetate
CID 8785
butyl acetate;4-phenylbutan-2-one
CID 174875943
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl propanoate;butyl propanoate
CID 19966788
benzoic acid;butyl acetate
CID 67420594
benzyl acetate;formonitrile
CID 175329925
acetic acid;butoxymethylbenzene
CID 139463153
benzyl acetate;carbon monoxide;chromium
CID 11196913
benzoyl benzoate;butyl acetate
CID 174908131
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;butyl acetate?
The IUPAC name of benzyl acetate;butyl acetate (CID 158391193) is benzyl acetate;butyl acetate.
What is the SMILES notation for benzyl acetate;butyl acetate?
The canonical SMILES for benzyl acetate;butyl acetate is CC(=O)OCc1ccccc1.CCCCOC(C)=O.
What is the InChIKey of benzyl acetate;butyl acetate?
The InChIKey is GWZGLKWRIXBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6H12O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-4-5-8-6(2)7/h2-6H,7H2,1H3;3-5H2,1-2H3.
What are the key properties of benzyl acetate;butyl acetate?
benzyl acetate;butyl acetate has a molecular weight of 266.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;butyl acetate is sourced from PubChem (CID 158391193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).