benzyl propanoate;butyl propanoate

C17H26O4 — CID 19966788

IUPACbenzyl propanoate;butyl propanoate
SMILESCCC(=O)OCc1ccccc1.CCCCOC(=O)CC
InChIInChI=1S/C10H12O2.C7H14O2/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-9-7(8)4-2/h3-7H,2,8H2,1H3;3-6H2,1-2H3
InChIKeyNEBPHZAYXLGIFT-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.88
Rot. Bonds7

About benzyl propanoate;butyl propanoate

benzyl propanoate;butyl propanoate (PubChem CID 19966788) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is benzyl propanoate;butyl propanoate.

Molecular Properties

Compound Namebenzyl propanoate;butyl propanoate
PubChem CID19966788
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebenzyl propanoate;butyl propanoate
SMILESCCC(=O)OCc1ccccc1.CCCCOC(=O)CC
InChIInChI=1S/C10H12O2.C7H14O2/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-9-7(8)4-2/h3-7H,2,8H2,1H3;3-6H2,1-2H3
InChIKeyNEBPHZAYXLGIFT-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.88
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 4-propanoyloxybutanoate
CID 163613543
benzyl propanoate;hydrochloride
CID 140986165
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl acetate;butyl acetate
CID 158391193
benzyl heptadecanoate
CID 522569
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl butanoate;propanoic acid
CID 175271849
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
benzyl propanoate;methyl benzoate
CID 70307580

Frequently Asked Questions

What is the IUPAC name of benzyl propanoate;butyl propanoate?
The IUPAC name of benzyl propanoate;butyl propanoate (CID 19966788) is benzyl propanoate;butyl propanoate.
What is the SMILES notation for benzyl propanoate;butyl propanoate?
The canonical SMILES for benzyl propanoate;butyl propanoate is CCC(=O)OCc1ccccc1.CCCCOC(=O)CC.
What is the InChIKey of benzyl propanoate;butyl propanoate?
The InChIKey is NEBPHZAYXLGIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C7H14O2/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-9-7(8)4-2/h3-7H,2,8H2,1H3;3-6H2,1-2H3.
What are the key properties of benzyl propanoate;butyl propanoate?
benzyl propanoate;butyl propanoate has a molecular weight of 294.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl propanoate;butyl propanoate is sourced from PubChem (CID 19966788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).