4,4-dimethyl-5-propan-2-yloxolane-2,3-dione

C9H14O3 — CID 13420855

IUPAC4,4-dimethyl-5-propan-2-yloxolane-2,3-dione
SMILESCC(C)C1OC(=O)C(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-5(2)7-9(3,4)6(10)8(11)12-7/h5,7H,1-4H3
InChIKeyHSRGUOMPBPGXNU-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione

4,4-dimethyl-5-propan-2-yloxolane-2,3-dione (PubChem CID 13420855) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-5-propan-2-yloxolane-2,3-dione
PubChem CID13420855
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,4-dimethyl-5-propan-2-yloxolane-2,3-dione
SMILESCC(C)C1OC(=O)C(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-5(2)7-9(3,4)6(10)8(11)12-7/h5,7H,1-4H3
InChIKeyHSRGUOMPBPGXNU-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-Furandione, dihydro-4-methyl-5-propyl-
CID 112495
5-Tert-butyloxolan-3-one
CID 15310464
5-Ethyl-4-methyloxolane-2,3-dione
CID 10197742
4-(Fluoromethyl)-4-propyloxolane-2,3-dione
CID 89620859
2,4(3H,5H)-Furandione, 3-propyl-
CID 544238
2,4(3H,5H)-Furandione, 3-isopentyl-
CID 568048
2,4(3H,5H)-Furandione, 3-isobutyl-
CID 568112
(3S,4S,5R)-3,5-diacetyl-3,4-dimethyloxolan-2-one
CID 11138070
Dihydro-5-(3-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420858
Dihydro-5-(2-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420859
Dihydro-5-(2-pentyl)-4-methyl-4-propyl-2,3-furanedione
CID 13420860
5-(Butan-2-yl)-4-ethyl-4-methyloxolane-2,3-dione
CID 13420863

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione?
The IUPAC name of 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione (CID 13420855) is 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione.
What is the SMILES notation for 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione?
The canonical SMILES for 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione is CC(C)C1OC(=O)C(=O)C1(C)C.
What is the InChIKey of 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione?
The InChIKey is HSRGUOMPBPGXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)7-9(3,4)6(10)8(11)12-7/h5,7H,1-4H3.
What are the key properties of 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione?
4,4-dimethyl-5-propan-2-yloxolane-2,3-dione has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-propan-2-yloxolane-2,3-dione is sourced from PubChem (CID 13420855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).