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

C28H52O4 — CID 25140054

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCC(C)C
InChIInChI=1S/C28H52O4/c1-5-7-9-11-12-13-14-15-16-18-24(31-27(29)21-20-23(3)4)22-26-25(28(30)32-26)19-17-10-8-6-2/h23-26H,5-22H2,1-4H3/t24-,25-,26-/m0/s1
InChIKeyCXHBRYSNTUYIQW-GSDHBNRESA-N
MW452.72 g/mol
LogP8.16
Rot. Bonds21

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

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate (PubChem CID 25140054) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate
PubChem CID25140054
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCC(C)C
InChIInChI=1S/C28H52O4/c1-5-7-9-11-12-13-14-15-16-18-24(31-27(29)21-20-23(3)4)22-26-25(28(30)32-26)19-17-10-8-6-2/h23-26H,5-22H2,1-4H3/t24-,25-,26-/m0/s1
InChIKeyCXHBRYSNTUYIQW-GSDHBNRESA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.16
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate (CID 25140054) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCC(C)C.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate?
The InChIKey is CXHBRYSNTUYIQW-GSDHBNRESA-N. The full InChI is InChI=1S/C28H52O4/c1-5-7-9-11-12-13-14-15-16-18-24(31-27(29)21-20-23(3)4)22-26-25(28(30)32-26)19-17-10-8-6-2/h23-26H,5-22H2,1-4H3/t24-,25-,26-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methylpentanoate has a molecular weight of 452.72 g/mol, XLogP of 8.16, 21 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] 4-methylpentanoate is sourced from PubChem (CID 25140054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).