butyl benzoate;methane

C12H18O2 — CID 174523775

IUPACbutyl benzoate;methane
SMILESC.CCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O2.CH4/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;/h4-8H,2-3,9H2,1H3;1H4
InChIKeyMAAOCNLAPZTADV-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.28
Rot. Bonds4

About butyl benzoate;methane

butyl benzoate;methane (PubChem CID 174523775) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is butyl benzoate;methane.

Molecular Properties

Compound Namebutyl benzoate;methane
PubChem CID174523775
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namebutyl benzoate;methane
SMILESC.CCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O2.CH4/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;/h4-8H,2-3,9H2,1H3;1H4
InChIKeyMAAOCNLAPZTADV-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.28
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

(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
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 butyl benzoate;methane?
The IUPAC name of butyl benzoate;methane (CID 174523775) is butyl benzoate;methane.
What is the SMILES notation for butyl benzoate;methane?
The canonical SMILES for butyl benzoate;methane is C.CCCCOC(=O)c1ccccc1.
What is the InChIKey of butyl benzoate;methane?
The InChIKey is MAAOCNLAPZTADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.CH4/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;/h4-8H,2-3,9H2,1H3;1H4.
What are the key properties of butyl benzoate;methane?
butyl benzoate;methane has a molecular weight of 194.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzoate;methane is sourced from PubChem (CID 174523775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).