methyl benzoate;pentane

C13H20O2 — CID 142510193

IUPACmethyl benzoate;pentane
SMILESCCCCC.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C5H12/c1-10-8(9)7-5-3-2-4-6-7;1-3-5-4-2/h2-6H,1H3;3-5H2,1-2H3
InChIKeyBBAOFAUPZYGQJT-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.67
Rot. Bonds3

About methyl benzoate;pentane

methyl benzoate;pentane (PubChem CID 142510193) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl benzoate;pentane.

Molecular Properties

Compound Namemethyl benzoate;pentane
PubChem CID142510193
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl benzoate;pentane
SMILESCCCCC.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C5H12/c1-10-8(9)7-5-3-2-4-6-7;1-3-5-4-2/h2-6H,1H3;3-5H2,1-2H3
InChIKeyBBAOFAUPZYGQJT-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl benzoate;pentane?
The IUPAC name of methyl benzoate;pentane (CID 142510193) is methyl benzoate;pentane.
What is the SMILES notation for methyl benzoate;pentane?
The canonical SMILES for methyl benzoate;pentane is CCCCC.COC(=O)c1ccccc1.
What is the InChIKey of methyl benzoate;pentane?
The InChIKey is BBAOFAUPZYGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C5H12/c1-10-8(9)7-5-3-2-4-6-7;1-3-5-4-2/h2-6H,1H3;3-5H2,1-2H3.
What are the key properties of methyl benzoate;pentane?
methyl benzoate;pentane has a molecular weight of 208.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;pentane is sourced from PubChem (CID 142510193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).