3,5-diethyl-4-propyloxan-2-one

C12H22O2 — CID 12576600

IUPAC3,5-diethyl-4-propyloxan-2-one
SMILESCCCC1C(CC)COC(=O)C1CC
InChIInChI=1S/C12H22O2/c1-4-7-11-9(5-2)8-14-12(13)10(11)6-3/h9-11H,4-8H2,1-3H3
InChIKeyUSPXCCSBBHDVMS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds4

About 3,5-diethyl-4-propyloxan-2-one

3,5-diethyl-4-propyloxan-2-one (PubChem CID 12576600) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,5-diethyl-4-propyloxan-2-one.

Molecular Properties

Compound Name3,5-diethyl-4-propyloxan-2-one
PubChem CID12576600
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,5-diethyl-4-propyloxan-2-one
SMILESCCCC1C(CC)COC(=O)C1CC
InChIInChI=1S/C12H22O2/c1-4-7-11-9(5-2)8-14-12(13)10(11)6-3/h9-11H,4-8H2,1-3H3
InChIKeyUSPXCCSBBHDVMS-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-propyloxan-2-one?
The IUPAC name of 3,5-diethyl-4-propyloxan-2-one (CID 12576600) is 3,5-diethyl-4-propyloxan-2-one.
What is the SMILES notation for 3,5-diethyl-4-propyloxan-2-one?
The canonical SMILES for 3,5-diethyl-4-propyloxan-2-one is CCCC1C(CC)COC(=O)C1CC.
What is the InChIKey of 3,5-diethyl-4-propyloxan-2-one?
The InChIKey is USPXCCSBBHDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-11-9(5-2)8-14-12(13)10(11)6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3,5-diethyl-4-propyloxan-2-one?
3,5-diethyl-4-propyloxan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-propyloxan-2-one is sourced from PubChem (CID 12576600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).