methyl benzoate;undecan-6-one

C19H30O3 — CID 174958584

IUPACmethyl benzoate;undecan-6-one
SMILESCCCCCC(=O)CCCCC.COC(=O)c1ccccc1
InChIInChI=1S/C11H22O.C8H8O2/c1-3-5-7-9-11(12)10-8-6-4-2;1-10-8(9)7-5-3-2-4-6-7/h3-10H2,1-2H3;2-6H,1H3
InChIKeyXHYXKXIYKVXAFL-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.19
Rot. Bonds9

About methyl benzoate;undecan-6-one

methyl benzoate;undecan-6-one (PubChem CID 174958584) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl benzoate;undecan-6-one.

Molecular Properties

Compound Namemethyl benzoate;undecan-6-one
PubChem CID174958584
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl benzoate;undecan-6-one
SMILESCCCCCC(=O)CCCCC.COC(=O)c1ccccc1
InChIInChI=1S/C11H22O.C8H8O2/c1-3-5-7-9-11(12)10-8-6-4-2;1-10-8(9)7-5-3-2-4-6-7/h3-10H2,1-2H3;2-6H,1H3
InChIKeyXHYXKXIYKVXAFL-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl benzoate;hydrate
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hexadecanoyl benzoate
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CID 90999424
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Frequently Asked Questions

What is the IUPAC name of methyl benzoate;undecan-6-one?
The IUPAC name of methyl benzoate;undecan-6-one (CID 174958584) is methyl benzoate;undecan-6-one.
What is the SMILES notation for methyl benzoate;undecan-6-one?
The canonical SMILES for methyl benzoate;undecan-6-one is CCCCCC(=O)CCCCC.COC(=O)c1ccccc1.
What is the InChIKey of methyl benzoate;undecan-6-one?
The InChIKey is XHYXKXIYKVXAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C8H8O2/c1-3-5-7-9-11(12)10-8-6-4-2;1-10-8(9)7-5-3-2-4-6-7/h3-10H2,1-2H3;2-6H,1H3.
What are the key properties of methyl benzoate;undecan-6-one?
methyl benzoate;undecan-6-one has a molecular weight of 306.45 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;undecan-6-one is sourced from PubChem (CID 174958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).