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

C38H72O4 — CID 53376130

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C38H72O4/c1-4-7-10-13-15-17-18-19-20-22-24-26-29-32-37(39)41-34(30-27-25-23-21-16-14-11-8-5-2)33-36-35(38(40)42-36)31-28-12-9-6-3/h34-36H,4-33H2,1-3H3/t34-,35-,36-/m0/s1
InChIKeyZVRKCDPOWDCOME-KVBYWJEESA-N
MW592.99 g/mol
LogP12.20
Rot. Bonds32

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

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate (PubChem CID 53376130) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate
PubChem CID53376130
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIInChI=1S/C38H72O4/c1-4-7-10-13-15-17-18-19-20-22-24-26-29-32-37(39)41-34(30-27-25-23-21-16-14-11-8-5-2)33-36-35(38(40)42-36)31-28-12-9-6-3/h34-36H,4-33H2,1-3H3/t34-,35-,36-/m0/s1
InChIKeyZVRKCDPOWDCOME-KVBYWJEESA-N
XLogP12.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.20
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] hexadecanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate (CID 53376130) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC(=O)[C@H]1CCCCCC.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate?
The InChIKey is ZVRKCDPOWDCOME-KVBYWJEESA-N. The full InChI is InChI=1S/C38H72O4/c1-4-7-10-13-15-17-18-19-20-22-24-26-29-32-37(39)41-34(30-27-25-23-21-16-14-11-8-5-2)33-36-35(38(40)42-36)31-28-12-9-6-3/h34-36H,4-33H2,1-3H3/t34-,35-,36-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] hexadecanoate has a molecular weight of 592.99 g/mol, XLogP of 12.20, 32 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] hexadecanoate is sourced from PubChem (CID 53376130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).