methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate

C21H38O3 — CID 87560636

IUPACmethyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
SMILESCCC1OC1CCCCCCC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3/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/h4,6,19-20H,3,5,7-18H2,1-2H3/b6-4-
InChIKeyISKWJZRDKRWRKB-XQRVVYSFSA-N
MW338.53 g/mol
LogP5.96
Rot. Bonds16

About methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate

methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate (PubChem CID 87560636) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate.

Molecular Properties

Compound Namemethyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
PubChem CID87560636
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
SMILESCCC1OC1CCCCCCC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3/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/h4,6,19-20H,3,5,7-18H2,1-2H3/b6-4-
InChIKeyISKWJZRDKRWRKB-XQRVVYSFSA-N
XLogP5.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
CID 158013604
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
CID 91319160
methyl (Z)-octadec-15-enoate
CID 12963319
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 159203057
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate?
The IUPAC name of methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate (CID 87560636) is methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate.
What is the SMILES notation for methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate?
The canonical SMILES for methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate is CCC1OC1CCCCCCC/C=C\CCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate?
The InChIKey is ISKWJZRDKRWRKB-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H38O3/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/h4,6,19-20H,3,5,7-18H2,1-2H3/b6-4-.
What are the key properties of methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate?
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate has a molecular weight of 338.53 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate is sourced from PubChem (CID 87560636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).