3,5-dimethyl-5-propyloxan-2-one

C10H18O2 — CID 89207974

IUPAC3,5-dimethyl-5-propyloxan-2-one
SMILESCCCC1(C)COC(=O)C(C)C1
InChIInChI=1S/C10H18O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h8H,4-7H2,1-3H3
InChIKeyQYHVCCJFXKYDOJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds2

About 3,5-dimethyl-5-propyloxan-2-one

3,5-dimethyl-5-propyloxan-2-one (PubChem CID 89207974) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,5-dimethyl-5-propyloxan-2-one.

Molecular Properties

Compound Name3,5-dimethyl-5-propyloxan-2-one
PubChem CID89207974
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,5-dimethyl-5-propyloxan-2-one
SMILESCCCC1(C)COC(=O)C(C)C1
InChIInChI=1S/C10H18O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h8H,4-7H2,1-3H3
InChIKeyQYHVCCJFXKYDOJ-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-propyloxan-2-one?
The IUPAC name of 3,5-dimethyl-5-propyloxan-2-one (CID 89207974) is 3,5-dimethyl-5-propyloxan-2-one.
What is the SMILES notation for 3,5-dimethyl-5-propyloxan-2-one?
The canonical SMILES for 3,5-dimethyl-5-propyloxan-2-one is CCCC1(C)COC(=O)C(C)C1.
What is the InChIKey of 3,5-dimethyl-5-propyloxan-2-one?
The InChIKey is QYHVCCJFXKYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h8H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-5-propyloxan-2-one?
3,5-dimethyl-5-propyloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-propyloxan-2-one is sourced from PubChem (CID 89207974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).