3-methyl-4-(1-phenylpropyl)oxan-2-one

C15H20O2 — CID 139988641

IUPAC3-methyl-4-(1-phenylpropyl)oxan-2-one
SMILESCCC(c1ccccc1)C1CCOC(=O)C1C
InChIInChI=1S/C15H20O2/c1-3-13(12-7-5-4-6-8-12)14-9-10-17-15(16)11(14)2/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyOSBJBRVPMAMKSA-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.38
Rot. Bonds3

About 3-methyl-4-(1-phenylpropyl)oxan-2-one

3-methyl-4-(1-phenylpropyl)oxan-2-one (PubChem CID 139988641) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-methyl-4-(1-phenylpropyl)oxan-2-one.

Molecular Properties

Compound Name3-methyl-4-(1-phenylpropyl)oxan-2-one
PubChem CID139988641
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-methyl-4-(1-phenylpropyl)oxan-2-one
SMILESCCC(c1ccccc1)C1CCOC(=O)C1C
InChIInChI=1S/C15H20O2/c1-3-13(12-7-5-4-6-8-12)14-9-10-17-15(16)11(14)2/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyOSBJBRVPMAMKSA-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-phenylpropyl)oxan-2-one?
The IUPAC name of 3-methyl-4-(1-phenylpropyl)oxan-2-one (CID 139988641) is 3-methyl-4-(1-phenylpropyl)oxan-2-one.
What is the SMILES notation for 3-methyl-4-(1-phenylpropyl)oxan-2-one?
The canonical SMILES for 3-methyl-4-(1-phenylpropyl)oxan-2-one is CCC(c1ccccc1)C1CCOC(=O)C1C.
What is the InChIKey of 3-methyl-4-(1-phenylpropyl)oxan-2-one?
The InChIKey is OSBJBRVPMAMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-13(12-7-5-4-6-8-12)14-9-10-17-15(16)11(14)2/h4-8,11,13-14H,3,9-10H2,1-2H3.
What are the key properties of 3-methyl-4-(1-phenylpropyl)oxan-2-one?
3-methyl-4-(1-phenylpropyl)oxan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-phenylpropyl)oxan-2-one is sourced from PubChem (CID 139988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).