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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Related Compounds

(2S)-2,4-dimethyl-4-propyloxolane
CID 135257246
3-methyl-3-propylcyclobutan-1-ol
CID 176695385
3-amino-5,5-dipropyloxolan-2-one
CID 14320934
3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 68974053
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
3a-methyl-5-propyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 143875983
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
CID 139877740
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
(3S)-3-methyl-3-propylcyclopentan-1-one
CID 171036794
(3R,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 93234204
(3S,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 45086724

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).