5-benzyl-2,2-dimethyloxan-4-one

C14H18O2 — CID 13416038

IUPAC5-benzyl-2,2-dimethyloxan-4-one
SMILESCC1(C)CC(=O)C(Cc2ccccc2)CO1
InChIInChI=1S/C14H18O2/c1-14(2)9-13(15)12(10-16-14)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyKYHNZXLFHVHMQG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.61
Rot. Bonds2

About 5-benzyl-2,2-dimethyloxan-4-one

5-benzyl-2,2-dimethyloxan-4-one (PubChem CID 13416038) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-benzyl-2,2-dimethyloxan-4-one.

Molecular Properties

Compound Name5-benzyl-2,2-dimethyloxan-4-one
PubChem CID13416038
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-benzyl-2,2-dimethyloxan-4-one
SMILESCC1(C)CC(=O)C(Cc2ccccc2)CO1
InChIInChI=1S/C14H18O2/c1-14(2)9-13(15)12(10-16-14)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKeyKYHNZXLFHVHMQG-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,2-dimethyloxan-4-one?
The IUPAC name of 5-benzyl-2,2-dimethyloxan-4-one (CID 13416038) is 5-benzyl-2,2-dimethyloxan-4-one.
What is the SMILES notation for 5-benzyl-2,2-dimethyloxan-4-one?
The canonical SMILES for 5-benzyl-2,2-dimethyloxan-4-one is CC1(C)CC(=O)C(Cc2ccccc2)CO1.
What is the InChIKey of 5-benzyl-2,2-dimethyloxan-4-one?
The InChIKey is KYHNZXLFHVHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)9-13(15)12(10-16-14)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 5-benzyl-2,2-dimethyloxan-4-one?
5-benzyl-2,2-dimethyloxan-4-one has a molecular weight of 218.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,2-dimethyloxan-4-one is sourced from PubChem (CID 13416038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).