(111C)butyl benzoate

C11H14O2 — CID 11994383

IUPAC(111C)butyl benzoate
SMILESCCC[11CH2]OC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/i9-1
InChIKeyXSIFPSYPOVKYCO-RVRFMXCPSA-N
MW177.23 g/mol
LogP2.64
Rot. Bonds4

About (111C)butyl benzoate

(111C)butyl benzoate (PubChem CID 11994383) has the molecular formula C11H14O2 and a molecular weight of 177.23 g/mol. Its IUPAC name is (111C)butyl benzoate.

Molecular Properties

Compound Name(111C)butyl benzoate
PubChem CID11994383
Molecular FormulaC11H14O2
Molecular Weight177.23 g/mol
Exact Mass177.11
IUPAC Name(111C)butyl benzoate
SMILESCCC[11CH2]OC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/i9-1
InChIKeyXSIFPSYPOVKYCO-RVRFMXCPSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.64
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

butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of (111C)butyl benzoate?
The IUPAC name of (111C)butyl benzoate (CID 11994383) is (111C)butyl benzoate.
What is the SMILES notation for (111C)butyl benzoate?
The canonical SMILES for (111C)butyl benzoate is CCC[11CH2]OC(=O)c1ccccc1.
What is the InChIKey of (111C)butyl benzoate?
The InChIKey is XSIFPSYPOVKYCO-RVRFMXCPSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/i9-1.
What are the key properties of (111C)butyl benzoate?
(111C)butyl benzoate has a molecular weight of 177.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (111C)butyl benzoate is sourced from PubChem (CID 11994383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).