5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one

C18H26O2 — CID 83157696

IUPAC5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H26O2/c1-15(2)7-6-10-17(19)18(11-13-20-14-12-18)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeySTFXCFCIQQANTG-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.13
Rot. Bonds6

About 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one

5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one (PubChem CID 83157696) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
PubChem CID83157696
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
SMILESCC(C)CCCC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H26O2/c1-15(2)7-6-10-17(19)18(11-13-20-14-12-18)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeySTFXCFCIQQANTG-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one?
The IUPAC name of 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one (CID 83157696) is 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one.
What is the SMILES notation for 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one?
The canonical SMILES for 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one is CC(C)CCCC(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one?
The InChIKey is STFXCFCIQQANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-15(2)7-6-10-17(19)18(11-13-20-14-12-18)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3.
What are the key properties of 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one?
5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one is sourced from PubChem (CID 83157696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).