[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate

C24H44O4 — CID 53376238

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21(27-20(3)25)19-23-22(24(26)28-23)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyBHAZKADQWIAGMR-VABKMULXSA-N
MW396.61 g/mol
LogP6.74
Rot. Bonds18

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate (PubChem CID 53376238) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate
PubChem CID53376238
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21(27-20(3)25)19-23-22(24(26)28-23)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyBHAZKADQWIAGMR-VABKMULXSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.74
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 [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Nocardiolactone
CID 11214333
Vittatalactone
CID 56936045
Orlistat (m3)
CID 14607538
(3S,4S)-3-Hexyl-4-((2S)-2-hydroxytridecyl)oxetan-2-one
CID 9968521
4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
(3S,4R)-4-heptyl-3-hexyloxetan-2-one
CID 71455313
(3S,4S)-4-heptyl-3-hexyloxetan-2-one
CID 71457091
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
8-Deoxylankolide
CID 9980136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate (CID 53376238) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(C)=O.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate?
The InChIKey is BHAZKADQWIAGMR-VABKMULXSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-6-8-10-11-12-13-14-15-17-21(27-20(3)25)19-23-22(24(26)28-23)18-16-9-7-5-2/h21-23H,4-19H2,1-3H3/t21-,22-,23-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate has a molecular weight of 396.61 g/mol, XLogP of 6.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] acetate is sourced from PubChem (CID 53376238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).