methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate

C19H36O5 — CID 101103058

IUPACmethyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
SMILESCCCCCCCC[C@@H]1OO[C@@H](CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O5/c1-3-4-5-6-9-12-15-18-22-19(24-23-18)16-13-10-7-8-11-14-17(20)21-2/h18-19H,3-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyZWLPKVFUKKKNGN-OALUTQOASA-N
MW344.49 g/mol
LogP5.27
Rot. Bonds15

About methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate

methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate (PubChem CID 101103058) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
PubChem CID101103058
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namemethyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
SMILESCCCCCCCC[C@@H]1OO[C@@H](CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O5/c1-3-4-5-6-9-12-15-18-22-19(24-23-18)16-13-10-7-8-11-14-17(20)21-2/h18-19H,3-16H2,1-2H3/t18-,19-/m0/s1
InChIKeyZWLPKVFUKKKNGN-OALUTQOASA-N
XLogP5.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl 8-[(2R,3R)-3-octylthiiran-2-yl]octanoate
CID 13286960
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl 8-[(2S,3S)-3-octylthiiran-2-yl]octanoate
CID 170848338

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate?
The IUPAC name of methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate (CID 101103058) is methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate.
What is the SMILES notation for methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate?
The canonical SMILES for methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate is CCCCCCCC[C@@H]1OO[C@@H](CCCCCCCC(=O)OC)O1.
What is the InChIKey of methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate?
The InChIKey is ZWLPKVFUKKKNGN-OALUTQOASA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-5-6-9-12-15-18-22-19(24-23-18)16-13-10-7-8-11-14-17(20)21-2/h18-19H,3-16H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate?
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate has a molecular weight of 344.49 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate is sourced from PubChem (CID 101103058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).