[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate

C30H58O4 — CID 54120800

IUPAC[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)CCCCC)C1
InChIInChI=1S/C30H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-32-25-28-24-29(33-26-28)27-34-30(31)22-20-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29-/m0/s1
InChIKeyMLGLUTFJJPAYKP-VMPREFPWSA-N
MW482.79 g/mol
LogP8.79
Rot. Bonds25

About [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate

[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate (PubChem CID 54120800) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate
PubChem CID54120800
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)CCCCC)C1
InChIInChI=1S/C30H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-32-25-28-24-29(33-26-28)27-34-30(31)22-20-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29-/m0/s1
InChIKeyMLGLUTFJJPAYKP-VMPREFPWSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate (CID 54120800) is [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate is CCCCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)CCCCC)C1.
What is the InChIKey of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate?
The InChIKey is MLGLUTFJJPAYKP-VMPREFPWSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-32-25-28-24-29(33-26-28)27-34-30(31)22-20-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate?
[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate has a molecular weight of 482.79 g/mol, XLogP of 8.79, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 54120800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).