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

C29H54O4 — CID 53376236

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C29H54O4/c1-4-7-10-13-14-15-16-17-18-21-25(32-28(30)23-20-12-9-6-3)24-27-26(29(31)33-27)22-19-11-8-5-2/h25-27H,4-24H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyLOKWBOYGKLZEIQ-QKDODKLFSA-N
MW466.75 g/mol
LogP8.69
Rot. Bonds23

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

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate (PubChem CID 53376236) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate
PubChem CID53376236
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C29H54O4/c1-4-7-10-13-14-15-16-17-18-21-25(32-28(30)23-20-12-9-6-3)24-27-26(29(31)33-27)22-19-11-8-5-2/h25-27H,4-24H2,1-3H3/t25-,26-,27-/m0/s1
InChIKeyLOKWBOYGKLZEIQ-QKDODKLFSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.69
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] heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate (CID 53376236) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCCCCC.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate?
The InChIKey is LOKWBOYGKLZEIQ-QKDODKLFSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-7-10-13-14-15-16-17-18-21-25(32-28(30)23-20-12-9-6-3)24-27-26(29(31)33-27)22-19-11-8-5-2/h25-27H,4-24H2,1-3H3/t25-,26-,27-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] heptanoate has a molecular weight of 466.75 g/mol, XLogP of 8.69, 23 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] heptanoate is sourced from PubChem (CID 53376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).