phenyl pent-3-enoate

C11H12O2 — CID 54183188

IUPACphenyl pent-3-enoate
SMILESCC=CCC(=O)Oc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2-8H,9H2,1H3
InChIKeyPDHQEUGMQVRSSD-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.56
Rot. Bonds3

About phenyl pent-3-enoate

phenyl pent-3-enoate (PubChem CID 54183188) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is phenyl pent-3-enoate.

Molecular Properties

Compound Namephenyl pent-3-enoate
PubChem CID54183188
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namephenyl pent-3-enoate
SMILESCC=CCC(=O)Oc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2-8H,9H2,1H3
InChIKeyPDHQEUGMQVRSSD-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl pent-3-enoate?
The IUPAC name of phenyl pent-3-enoate (CID 54183188) is phenyl pent-3-enoate.
What is the SMILES notation for phenyl pent-3-enoate?
The canonical SMILES for phenyl pent-3-enoate is CC=CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl pent-3-enoate?
The InChIKey is PDHQEUGMQVRSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h2-8H,9H2,1H3.
What are the key properties of phenyl pent-3-enoate?
phenyl pent-3-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl pent-3-enoate is sourced from PubChem (CID 54183188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).