phenyl acetate;propan-1-ol

C11H16O3 — CID 70298210

IUPACphenyl acetate;propan-1-ol
SMILESCC(=O)Oc1ccccc1.CCCO
InChIInChI=1S/C8H8O2.C3H8O/c1-7(9)10-8-5-3-2-4-6-8;1-2-3-4/h2-6H,1H3;4H,2-3H2,1H3
InChIKeyWZCYCLQUBDEBDT-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds2

About phenyl acetate;propan-1-ol

phenyl acetate;propan-1-ol (PubChem CID 70298210) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is phenyl acetate;propan-1-ol.

Molecular Properties

Compound Namephenyl acetate;propan-1-ol
PubChem CID70298210
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namephenyl acetate;propan-1-ol
SMILESCC(=O)Oc1ccccc1.CCCO
InChIInChI=1S/C8H8O2.C3H8O/c1-7(9)10-8-5-3-2-4-6-8;1-2-3-4/h2-6H,1H3;4H,2-3H2,1H3
InChIKeyWZCYCLQUBDEBDT-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl acetate;propan-1-ol?
The IUPAC name of phenyl acetate;propan-1-ol (CID 70298210) is phenyl acetate;propan-1-ol.
What is the SMILES notation for phenyl acetate;propan-1-ol?
The canonical SMILES for phenyl acetate;propan-1-ol is CC(=O)Oc1ccccc1.CCCO.
What is the InChIKey of phenyl acetate;propan-1-ol?
The InChIKey is WZCYCLQUBDEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C3H8O/c1-7(9)10-8-5-3-2-4-6-8;1-2-3-4/h2-6H,1H3;4H,2-3H2,1H3.
What are the key properties of phenyl acetate;propan-1-ol?
phenyl acetate;propan-1-ol has a molecular weight of 196.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl acetate;propan-1-ol is sourced from PubChem (CID 70298210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).