methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate

C43H68O5 — CID 158013604

IUPACmethane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
SMILESC.CC/C=C\CCCCC#CCCCCC#CCCCC(=O)OC.CCC1OC1CCCCC#CCCCCC#CCCCC(=O)OC
InChIInChI=1S/C21H32O3.C21H32O2.CH4/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;/h19-20H,3-6,8,11,13-18H2,1-2H3;4-5H,3,6-9,12-15,18-20H2,1-2H3;1H4/b;5-4-;
InChIKeyFFEQZFNBDTXLIG-FXHNQCOHSA-N
MW665.01 g/mol
LogP10.69
Rot. Bonds22

About methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate

methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate (PubChem CID 158013604) has the molecular formula C43H68O5 and a molecular weight of 665.01 g/mol. Its IUPAC name is methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate.

Molecular Properties

Compound Namemethane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
PubChem CID158013604
Molecular FormulaC43H68O5
Molecular Weight665.01 g/mol
Exact Mass664.51
IUPAC Namemethane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
SMILESC.CC/C=C\CCCCC#CCCCCC#CCCCC(=O)OC.CCC1OC1CCCCC#CCCCCC#CCCCC(=O)OC
InChIInChI=1S/C21H32O3.C21H32O2.CH4/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;/h19-20H,3-6,8,11,13-18H2,1-2H3;4-5H,3,6-9,12-15,18-20H2,1-2H3;1H4/b;5-4-;
InChIKeyFFEQZFNBDTXLIG-FXHNQCOHSA-N
XLogP10.69
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate with MolForge

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Launch Full Analysis

Related Compounds

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 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
CID 87561170
methyl octadec-10-en-5-ynoate
CID 71365129
methyl (Z)-octadec-15-enoate
CID 12963319
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
CID 91319160
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318

Frequently Asked Questions

What is the IUPAC name of methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate?
The IUPAC name of methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate (CID 158013604) is methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate.
What is the SMILES notation for methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate?
The canonical SMILES for methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate is C.CC/C=C\CCCCC#CCCCCC#CCCCC(=O)OC.CCC1OC1CCCCC#CCCCCC#CCCCC(=O)OC.
What is the InChIKey of methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate?
The InChIKey is FFEQZFNBDTXLIG-FXHNQCOHSA-N. The full InChI is InChI=1S/C21H32O3.C21H32O2.CH4/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;/h19-20H,3-6,8,11,13-18H2,1-2H3;4-5H,3,6-9,12-15,18-20H2,1-2H3;1H4/b;5-4-;.
What are the key properties of methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate?
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate has a molecular weight of 665.01 g/mol, XLogP of 10.69, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate is sourced from PubChem (CID 158013604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).