4-phenyloctan-2-one

C14H20O — CID 12687274

IUPAC4-phenyloctan-2-one
SMILESCCCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H20O/c1-3-4-8-14(11-12(2)15)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyPXKHQNKNRPXTCR-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.94
Rot. Bonds6

About 4-phenyloctan-2-one

4-phenyloctan-2-one (PubChem CID 12687274) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 4-phenyloctan-2-one.

Molecular Properties

Compound Name4-phenyloctan-2-one
PubChem CID12687274
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name4-phenyloctan-2-one
SMILESCCCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H20O/c1-3-4-8-14(11-12(2)15)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyPXKHQNKNRPXTCR-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-phenyloctan-2-one?
The IUPAC name of 4-phenyloctan-2-one (CID 12687274) is 4-phenyloctan-2-one.
What is the SMILES notation for 4-phenyloctan-2-one?
The canonical SMILES for 4-phenyloctan-2-one is CCCCC(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-phenyloctan-2-one?
The InChIKey is PXKHQNKNRPXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-4-8-14(11-12(2)15)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3.
What are the key properties of 4-phenyloctan-2-one?
4-phenyloctan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyloctan-2-one is sourced from PubChem (CID 12687274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).