2-phenylethenyl propanoate

C11H12O2 — CID 15502186

IUPAC2-phenylethenyl propanoate
SMILESCCC(=O)OC=Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyZHYDWZSYJACQDO-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.61
Rot. Bonds3

About 2-phenylethenyl propanoate

2-phenylethenyl propanoate (PubChem CID 15502186) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-phenylethenyl propanoate.

Molecular Properties

Compound Name2-phenylethenyl propanoate
PubChem CID15502186
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-phenylethenyl propanoate
SMILESCCC(=O)OC=Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyZHYDWZSYJACQDO-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-phenylethenyl 2-oxobutanoate
CID 68843055
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
2-phenylethenyl 3-hydroxypropanoate
CID 174401435
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
CID 174542886
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
2-phenylethenyl 2,3-dihydroxypropanoate
CID 141412154
2-phenylethenyl 3-(3,4-dihydroxyphenyl)propanoate
CID 174542876

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenyl propanoate?
The IUPAC name of 2-phenylethenyl propanoate (CID 15502186) is 2-phenylethenyl propanoate.
What is the SMILES notation for 2-phenylethenyl propanoate?
The canonical SMILES for 2-phenylethenyl propanoate is CCC(=O)OC=Cc1ccccc1.
What is the InChIKey of 2-phenylethenyl propanoate?
The InChIKey is ZHYDWZSYJACQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 2-phenylethenyl propanoate?
2-phenylethenyl propanoate has a molecular weight of 176.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenyl propanoate is sourced from PubChem (CID 15502186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).