(3S,4S)-3-pentyl-4-propyloxetan-2-one

C11H20O2 — CID 86576801

IUPAC(3S,4S)-3-pentyl-4-propyloxetan-2-one
SMILESCCCCC[C@@H]1C(=O)O[C@H]1CCC
InChIInChI=1S/C11H20O2/c1-3-5-6-8-9-10(7-4-2)13-11(9)12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyXJPHBIOQDQXCIO-UWVGGRQHSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds6

About (3S,4S)-3-pentyl-4-propyloxetan-2-one

(3S,4S)-3-pentyl-4-propyloxetan-2-one (PubChem CID 86576801) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3S,4S)-3-pentyl-4-propyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-pentyl-4-propyloxetan-2-one
PubChem CID86576801
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3S,4S)-3-pentyl-4-propyloxetan-2-one
SMILESCCCCC[C@@H]1C(=O)O[C@H]1CCC
InChIInChI=1S/C11H20O2/c1-3-5-6-8-9-10(7-4-2)13-11(9)12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyXJPHBIOQDQXCIO-UWVGGRQHSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(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-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
CID 56641600
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
(3S,4S)-3-hexyl-4-(2-hydroxytridec-5-enyl)oxetan-2-one
CID 173122595

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-pentyl-4-propyloxetan-2-one?
The IUPAC name of (3S,4S)-3-pentyl-4-propyloxetan-2-one (CID 86576801) is (3S,4S)-3-pentyl-4-propyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-pentyl-4-propyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-pentyl-4-propyloxetan-2-one is CCCCC[C@@H]1C(=O)O[C@H]1CCC.
What is the InChIKey of (3S,4S)-3-pentyl-4-propyloxetan-2-one?
The InChIKey is XJPHBIOQDQXCIO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-8-9-10(7-4-2)13-11(9)12/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3-pentyl-4-propyloxetan-2-one?
(3S,4S)-3-pentyl-4-propyloxetan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-pentyl-4-propyloxetan-2-one is sourced from PubChem (CID 86576801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).