propan-2-yl benzoate

C10H12O2 — CID 13654

IUPACpropan-2-yl benzoate
SMILESCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyFEXQDZTYJVXMOS-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.25
Rot. Bonds2

About propan-2-yl benzoate

propan-2-yl benzoate (PubChem CID 13654) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is propan-2-yl benzoate.

Molecular Properties

Compound Namepropan-2-yl benzoate
PubChem CID13654
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namepropan-2-yl benzoate
SMILESCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyFEXQDZTYJVXMOS-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Sodium Benzoate
CID 517055
Benzyl acetate
CID 8785
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347

Frequently Asked Questions

What is the IUPAC name of propan-2-yl benzoate?
The IUPAC name of propan-2-yl benzoate (CID 13654) is propan-2-yl benzoate.
What is the SMILES notation for propan-2-yl benzoate?
The canonical SMILES for propan-2-yl benzoate is CC(C)OC(=O)c1ccccc1.
What is the InChIKey of propan-2-yl benzoate?
The InChIKey is FEXQDZTYJVXMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of propan-2-yl benzoate?
propan-2-yl benzoate has a molecular weight of 164.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl benzoate is sourced from PubChem (CID 13654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).