3-butyl-4-methyl-3-phenyloxan-2-one

C16H22O2 — CID 70111005

IUPAC3-butyl-4-methyl-3-phenyloxan-2-one
SMILESCCCCC1(c2ccccc2)C(=O)OCCC1C
InChIInChI=1S/C16H22O2/c1-3-4-11-16(14-8-6-5-7-9-14)13(2)10-12-18-15(16)17/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyWAKWOTPEWTXZAH-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.70
Rot. Bonds4

About 3-butyl-4-methyl-3-phenyloxan-2-one

3-butyl-4-methyl-3-phenyloxan-2-one (PubChem CID 70111005) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-butyl-4-methyl-3-phenyloxan-2-one.

Molecular Properties

Compound Name3-butyl-4-methyl-3-phenyloxan-2-one
PubChem CID70111005
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-butyl-4-methyl-3-phenyloxan-2-one
SMILESCCCCC1(c2ccccc2)C(=O)OCCC1C
InChIInChI=1S/C16H22O2/c1-3-4-11-16(14-8-6-5-7-9-14)13(2)10-12-18-15(16)17/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyWAKWOTPEWTXZAH-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-3-phenyloxan-2-one?
The IUPAC name of 3-butyl-4-methyl-3-phenyloxan-2-one (CID 70111005) is 3-butyl-4-methyl-3-phenyloxan-2-one.
What is the SMILES notation for 3-butyl-4-methyl-3-phenyloxan-2-one?
The canonical SMILES for 3-butyl-4-methyl-3-phenyloxan-2-one is CCCCC1(c2ccccc2)C(=O)OCCC1C.
What is the InChIKey of 3-butyl-4-methyl-3-phenyloxan-2-one?
The InChIKey is WAKWOTPEWTXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-11-16(14-8-6-5-7-9-14)13(2)10-12-18-15(16)17/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 3-butyl-4-methyl-3-phenyloxan-2-one?
3-butyl-4-methyl-3-phenyloxan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-3-phenyloxan-2-one is sourced from PubChem (CID 70111005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).