(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one

C18H32O4 — CID 158137059

IUPAC(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
SMILESCCCCC[C@@H]1C(=O)O[C@@H]1C.CCCCC[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/2C9H16O2/c1-3-4-5-6-8-7(2)11-9(8)10;1-3-4-5-6-8-7(2)9(10)11-8/h2*7-8H,3-6H2,1-2H3/t2*7-,8+/m10/s1
InChIKeyFTLWWWZVAFIBHZ-RXZNUWRWSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds8

About (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one

(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one (PubChem CID 158137059) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
PubChem CID158137059
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
SMILESCCCCC[C@@H]1C(=O)O[C@@H]1C.CCCCC[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/2C9H16O2/c1-3-4-5-6-8-7(2)11-9(8)10;1-3-4-5-6-8-7(2)9(10)11-8/h2*7-8H,3-6H2,1-2H3/t2*7-,8+/m10/s1
InChIKeyFTLWWWZVAFIBHZ-RXZNUWRWSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-3-methyloxetan-2-one
CID 173294472
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(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
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
(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
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one (CID 158137059) is (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one is CCCCC[C@@H]1C(=O)O[C@@H]1C.CCCCC[C@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one?
The InChIKey is FTLWWWZVAFIBHZ-RXZNUWRWSA-N. The full InChI is InChI=1S/2C9H16O2/c1-3-4-5-6-8-7(2)11-9(8)10;1-3-4-5-6-8-7(2)9(10)11-8/h2*7-8H,3-6H2,1-2H3/t2*7-,8+/m10/s1.
What are the key properties of (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one?
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one has a molecular weight of 312.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one is sourced from PubChem (CID 158137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).