methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate

C21H40O3 — CID 53309116

IUPACmethyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
SMILESCC[C@H]1O[C@H]1CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H40O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyCNPPLWXIMOBFKN-UXHICEINSA-N
MW340.55 g/mol
LogP6.19
Rot. Bonds17

About methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate

methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate (PubChem CID 53309116) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate.

Molecular Properties

Compound Namemethyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
PubChem CID53309116
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Namemethyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
SMILESCC[C@H]1O[C@H]1CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H40O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyCNPPLWXIMOBFKN-UXHICEINSA-N
XLogP6.19
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methanamine;methyl (5Z,11Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,11-dienoate;methyl 16-(3-ethyloxiran-2-yl)hexadecanoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoate;methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-11-enoate;molecular oxygen
CID 157123648
methyl 8-[3-(8-trimethylsilyloxyoctyl)oxiran-2-yl]octanoate
CID 554388
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
CID 87561170
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
CID 101288859
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
CID 158013604
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835

Frequently Asked Questions

What is the IUPAC name of methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate?
The IUPAC name of methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate (CID 53309116) is methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate.
What is the SMILES notation for methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate?
The canonical SMILES for methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate is CC[C@H]1O[C@H]1CCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate?
The InChIKey is CNPPLWXIMOBFKN-UXHICEINSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate?
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate has a molecular weight of 340.55 g/mol, XLogP of 6.19, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate is sourced from PubChem (CID 53309116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).