5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one

C14H16O2 — CID 23250317

IUPAC5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(c2ccc(C)cc2)CC1=O
InChIInChI=1S/C14H16O2/c1-9(2)14-12(15)8-13(16-14)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3
InChIKeyFBBYYKSQVFATDR-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.32
Rot. Bonds1

About 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one

5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one (PubChem CID 23250317) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
PubChem CID23250317
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one
SMILESCC(C)=C1OC(c2ccc(C)cc2)CC1=O
InChIInChI=1S/C14H16O2/c1-9(2)14-12(15)8-13(16-14)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3
InChIKeyFBBYYKSQVFATDR-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one?
The IUPAC name of 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one (CID 23250317) is 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one.
What is the SMILES notation for 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one?
The canonical SMILES for 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one is CC(C)=C1OC(c2ccc(C)cc2)CC1=O.
What is the InChIKey of 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one?
The InChIKey is FBBYYKSQVFATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(2)14-12(15)8-13(16-14)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3.
What are the key properties of 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one?
5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one has a molecular weight of 216.28 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-propan-2-ylideneoxolan-3-one is sourced from PubChem (CID 23250317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).