phenyl propanoate

C18H20O4 — CID 161258381

IUPACphenyl propanoate
SMILESCCC(=O)Oc1ccccc1.CCC(=O)Oc1ccccc1
InChIInChI=1S/2C9H10O2/c2*1-2-9(10)11-8-6-4-3-5-7-8/h2*3-7H,2H2,1H3
InChIKeyVCFPRXBRBTZHDQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.00
Rot. Bonds4

About phenyl propanoate

phenyl propanoate (PubChem CID 161258381) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is phenyl propanoate.

Molecular Properties

Compound Namephenyl propanoate
PubChem CID161258381
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namephenyl propanoate
SMILESCCC(=O)Oc1ccccc1.CCC(=O)Oc1ccccc1
InChIInChI=1S/2C9H10O2/c2*1-2-9(10)11-8-6-4-3-5-7-8/h2*3-7H,2H2,1H3
InChIKeyVCFPRXBRBTZHDQ-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 161494205
CID 161494205
acetamide;phenyl propanoate
CID 175120271
phenyl butanoate;phenyl propanoate
CID 139490117
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
pentyl acetate;phenyl propanoate
CID 174870312
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801

Frequently Asked Questions

What is the IUPAC name of phenyl propanoate?
The IUPAC name of phenyl propanoate (CID 161258381) is phenyl propanoate.
What is the SMILES notation for phenyl propanoate?
The canonical SMILES for phenyl propanoate is CCC(=O)Oc1ccccc1.CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl propanoate?
The InChIKey is VCFPRXBRBTZHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2/c2*1-2-9(10)11-8-6-4-3-5-7-8/h2*3-7H,2H2,1H3.
What are the key properties of phenyl propanoate?
phenyl propanoate has a molecular weight of 300.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propanoate is sourced from PubChem (CID 161258381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).