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

C26H46O4 — CID 53376237

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C1CC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-16-22(29-25(27)21-18-19-21)20-24-23(26(28)30-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyQVIAZQZIGPQFNB-HJOGWXRNSA-N
MW422.65 g/mol
LogP7.13
Rot. Bonds19

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

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate (PubChem CID 53376237) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate
PubChem CID53376237
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C1CC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-16-22(29-25(27)21-18-19-21)20-24-23(26(28)30-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyQVIAZQZIGPQFNB-HJOGWXRNSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.13
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] cyclopropanecarboxylate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate (CID 53376237) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C1CC1.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate?
The InChIKey is QVIAZQZIGPQFNB-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-14-16-22(29-25(27)21-18-19-21)20-24-23(26(28)30-24)17-15-8-6-4-2/h21-24H,3-20H2,1-2H3/t22-,23-,24-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] cyclopropanecarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.13, 19 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] cyclopropanecarboxylate is sourced from PubChem (CID 53376237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).