benzyl acetate;dodecane

C21H36O2 — CID 138609592

IUPACbenzyl acetate;dodecane
SMILESCC(=O)OCc1ccccc1.CCCCCCCCCCCC
InChIInChI=1S/C12H26.C9H10O2/c1-3-5-7-9-11-12-10-8-6-4-2;1-8(10)11-7-9-5-3-2-4-6-9/h3-12H2,1-2H3;2-6H,7H2,1H3
InChIKeyDJXRRAKPVXXZRI-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.68
Rot. Bonds11

About benzyl acetate;dodecane

benzyl acetate;dodecane (PubChem CID 138609592) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is benzyl acetate;dodecane.

Molecular Properties

Compound Namebenzyl acetate;dodecane
PubChem CID138609592
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namebenzyl acetate;dodecane
SMILESCC(=O)OCc1ccccc1.CCCCCCCCCCCC
InChIInChI=1S/C12H26.C9H10O2/c1-3-5-7-9-11-12-10-8-6-4-2;1-8(10)11-7-9-5-3-2-4-6-9/h3-12H2,1-2H3;2-6H,7H2,1H3
InChIKeyDJXRRAKPVXXZRI-UHFFFAOYSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate;butyl acetate
CID 158391193
benzyl acetate
CID 8785
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
benzyl heptadecanoate
CID 522569
benzyl acetate;carbon monoxide;chromium
CID 11196913
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-hydroxydecanoate
CID 139390218
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;dodecane?
The IUPAC name of benzyl acetate;dodecane (CID 138609592) is benzyl acetate;dodecane.
What is the SMILES notation for benzyl acetate;dodecane?
The canonical SMILES for benzyl acetate;dodecane is CC(=O)OCc1ccccc1.CCCCCCCCCCCC.
What is the InChIKey of benzyl acetate;dodecane?
The InChIKey is DJXRRAKPVXXZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C9H10O2/c1-3-5-7-9-11-12-10-8-6-4-2;1-8(10)11-7-9-5-3-2-4-6-9/h3-12H2,1-2H3;2-6H,7H2,1H3.
What are the key properties of benzyl acetate;dodecane?
benzyl acetate;dodecane has a molecular weight of 320.52 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;dodecane is sourced from PubChem (CID 138609592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).