[(1S)-1-phenylpropyl] acetate

C11H14O2 — CID 12518329

IUPAC[(1S)-1-phenylpropyl] acetate
SMILESCC[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/t11-/m0/s1
InChIKeyKPUCACGWLYWKKD-NSHDSACASA-N
MW178.23 g/mol
LogP2.70
Rot. Bonds3

About [(1S)-1-phenylpropyl] acetate

[(1S)-1-phenylpropyl] acetate (PubChem CID 12518329) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is [(1S)-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-phenylpropyl] acetate
PubChem CID12518329
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name[(1S)-1-phenylpropyl] acetate
SMILESCC[C@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/t11-/m0/s1
InChIKeyKPUCACGWLYWKKD-NSHDSACASA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylpropyl] acetate?
The IUPAC name of [(1S)-1-phenylpropyl] acetate (CID 12518329) is [(1S)-1-phenylpropyl] acetate.
What is the SMILES notation for [(1S)-1-phenylpropyl] acetate?
The canonical SMILES for [(1S)-1-phenylpropyl] acetate is CC[C@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylpropyl] acetate?
The InChIKey is KPUCACGWLYWKKD-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-phenylpropyl] acetate?
[(1S)-1-phenylpropyl] acetate has a molecular weight of 178.23 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylpropyl] acetate is sourced from PubChem (CID 12518329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).