butyl benzoate;dihydrochloride

C11H16Cl2O2 — CID 141031125

IUPACbutyl benzoate;dihydrochloride
SMILESCCCCOC(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C11H14O2.2ClH/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3;2*1H
InChIKeyBVQRJAUWOHUZNP-UHFFFAOYSA-N
MW251.15 g/mol
LogP3.49
Rot. Bonds4

About butyl benzoate;dihydrochloride

butyl benzoate;dihydrochloride (PubChem CID 141031125) has the molecular formula C11H16Cl2O2 and a molecular weight of 251.15 g/mol. Its IUPAC name is butyl benzoate;dihydrochloride.

Molecular Properties

Compound Namebutyl benzoate;dihydrochloride
PubChem CID141031125
Molecular FormulaC11H16Cl2O2
Molecular Weight251.15 g/mol
Exact Mass250.05
IUPAC Namebutyl benzoate;dihydrochloride
SMILESCCCCOC(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C11H14O2.2ClH/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3;2*1H
InChIKeyBVQRJAUWOHUZNP-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 53.49
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;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 butyl benzoate;dihydrochloride?
The IUPAC name of butyl benzoate;dihydrochloride (CID 141031125) is butyl benzoate;dihydrochloride.
What is the SMILES notation for butyl benzoate;dihydrochloride?
The canonical SMILES for butyl benzoate;dihydrochloride is CCCCOC(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of butyl benzoate;dihydrochloride?
The InChIKey is BVQRJAUWOHUZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.2ClH/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3;2*1H.
What are the key properties of butyl benzoate;dihydrochloride?
butyl benzoate;dihydrochloride has a molecular weight of 251.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzoate;dihydrochloride is sourced from PubChem (CID 141031125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).