4-butyl-3-methyloxetan-2-one

C8H14O2 — CID 173294472

IUPAC4-butyl-3-methyloxetan-2-one
SMILESCCCCC1OC(=O)C1C
InChIInChI=1S/C8H14O2/c1-3-4-5-7-6(2)8(9)10-7/h6-7H,3-5H2,1-2H3
InChIKeyWULFLNULFIKEPL-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.74
Rot. Bonds3

About 4-butyl-3-methyloxetan-2-one

4-butyl-3-methyloxetan-2-one (PubChem CID 173294472) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-butyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name4-butyl-3-methyloxetan-2-one
PubChem CID173294472
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-butyl-3-methyloxetan-2-one
SMILESCCCCC1OC(=O)C1C
InChIInChI=1S/C8H14O2/c1-3-4-5-7-6(2)8(9)10-7/h6-7H,3-5H2,1-2H3
InChIKeyWULFLNULFIKEPL-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
5-butyl-4-methyloxolane-2,3-dione
CID 91498461
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
3-butyloxiran-2-one
CID 18762090
(3R,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11196401
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11437064
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 11604489
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(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
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
CID 11076883

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyloxetan-2-one?
The IUPAC name of 4-butyl-3-methyloxetan-2-one (CID 173294472) is 4-butyl-3-methyloxetan-2-one.
What is the SMILES notation for 4-butyl-3-methyloxetan-2-one?
The canonical SMILES for 4-butyl-3-methyloxetan-2-one is CCCCC1OC(=O)C1C.
What is the InChIKey of 4-butyl-3-methyloxetan-2-one?
The InChIKey is WULFLNULFIKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-7-6(2)8(9)10-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-butyl-3-methyloxetan-2-one?
4-butyl-3-methyloxetan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyloxetan-2-one is sourced from PubChem (CID 173294472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).