3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one

C15H18O3 — CID 10977746

IUPAC3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one
SMILESC=C(C(=O)COCc1ccccc1)C1CCCO1
InChIInChI=1S/C15H18O3/c1-12(15-8-5-9-18-15)14(16)11-17-10-13-6-3-2-4-7-13/h2-4,6-7,15H,1,5,8-11H2
InChIKeyFFYFGSWKHZWRCO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.51
Rot. Bonds6

About 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one

3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one (PubChem CID 10977746) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one
PubChem CID10977746
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one
SMILESC=C(C(=O)COCc1ccccc1)C1CCCO1
InChIInChI=1S/C15H18O3/c1-12(15-8-5-9-18-15)14(16)11-17-10-13-6-3-2-4-7-13/h2-4,6-7,15H,1,5,8-11H2
InChIKeyFFYFGSWKHZWRCO-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one?
The IUPAC name of 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one (CID 10977746) is 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one.
What is the SMILES notation for 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one?
The canonical SMILES for 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one is C=C(C(=O)COCc1ccccc1)C1CCCO1.
What is the InChIKey of 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one?
The InChIKey is FFYFGSWKHZWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-12(15-8-5-9-18-15)14(16)11-17-10-13-6-3-2-4-7-13/h2-4,6-7,15H,1,5,8-11H2.
What are the key properties of 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one?
3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-phenylmethoxybut-3-en-2-one is sourced from PubChem (CID 10977746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).