5-butyl-4-methyloxolane-2,3-dione

C9H14O3 — CID 91498461

IUPAC5-butyl-4-methyloxolane-2,3-dione
SMILESCCCCC1OC(=O)C(=O)C1C
InChIInChI=1S/C9H14O3/c1-3-4-5-7-6(2)8(10)9(11)12-7/h6-7H,3-5H2,1-2H3
InChIKeyNJXBVDHGUIIGEE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds3

About 5-butyl-4-methyloxolane-2,3-dione

5-butyl-4-methyloxolane-2,3-dione (PubChem CID 91498461) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-butyl-4-methyloxolane-2,3-dione.

Molecular Properties

Compound Name5-butyl-4-methyloxolane-2,3-dione
PubChem CID91498461
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-butyl-4-methyloxolane-2,3-dione
SMILESCCCCC1OC(=O)C(=O)C1C
InChIInChI=1S/C9H14O3/c1-3-4-5-7-6(2)8(10)9(11)12-7/h6-7H,3-5H2,1-2H3
InChIKeyNJXBVDHGUIIGEE-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
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

4-butyl-3-methyloxetan-2-one
CID 173294472
(2S,3S)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090580
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
3-butyloxiran-2-one
CID 18762090
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 11604489
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(3R,3aR,4R,6S,6aS)-6-butyl-4-methoxy-3-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 10609394
(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260404
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyloxolane-2,3-dione?
The IUPAC name of 5-butyl-4-methyloxolane-2,3-dione (CID 91498461) is 5-butyl-4-methyloxolane-2,3-dione.
What is the SMILES notation for 5-butyl-4-methyloxolane-2,3-dione?
The canonical SMILES for 5-butyl-4-methyloxolane-2,3-dione is CCCCC1OC(=O)C(=O)C1C.
What is the InChIKey of 5-butyl-4-methyloxolane-2,3-dione?
The InChIKey is NJXBVDHGUIIGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-7-6(2)8(10)9(11)12-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-butyl-4-methyloxolane-2,3-dione?
5-butyl-4-methyloxolane-2,3-dione has a molecular weight of 170.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyloxolane-2,3-dione is sourced from PubChem (CID 91498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).