methane;phenyl propanoate

C10H14O2 — CID 22395577

IUPACmethane;phenyl propanoate
SMILESC.CCC(=O)Oc1ccccc1
InChIInChI=1S/C9H10O2.CH4/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H4
InChIKeyQGYUJHQZPKGOJM-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.64
Rot. Bonds2

About methane;phenyl propanoate

methane;phenyl propanoate (PubChem CID 22395577) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methane;phenyl propanoate.

Molecular Properties

Compound Namemethane;phenyl propanoate
PubChem CID22395577
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethane;phenyl propanoate
SMILESC.CCC(=O)Oc1ccccc1
InChIInChI=1S/C9H10O2.CH4/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H4
InChIKeyQGYUJHQZPKGOJM-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;phenyl propanoate?
The IUPAC name of methane;phenyl propanoate (CID 22395577) is methane;phenyl propanoate.
What is the SMILES notation for methane;phenyl propanoate?
The canonical SMILES for methane;phenyl propanoate is C.CCC(=O)Oc1ccccc1.
What is the InChIKey of methane;phenyl propanoate?
The InChIKey is QGYUJHQZPKGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.CH4/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H4.
What are the key properties of methane;phenyl propanoate?
methane;phenyl propanoate has a molecular weight of 166.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;phenyl propanoate is sourced from PubChem (CID 22395577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).