methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate

C21H32O3 — CID 87561170

IUPACmethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
SMILESCCC1OC1CC#CCCCCC#CCCCCCCC(=O)OC
InChIInChI=1S/C21H32O3/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,3,5,7-12,14,16-18H2,1-2H3
InChIKeyLBBZYLAEGSWOEZ-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.63
Rot. Bonds11

About methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate

methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate (PubChem CID 87561170) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate.

Molecular Properties

Compound Namemethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
PubChem CID87561170
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
SMILESCCC1OC1CC#CCCCCC#CCCCCCCC(=O)OC
InChIInChI=1S/C21H32O3/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,3,5,7-12,14,16-18H2,1-2H3
InChIKeyLBBZYLAEGSWOEZ-UHFFFAOYSA-N
XLogP4.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl octadec-9-ynoate
CID 534587
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
CID 158013604
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 12-oxododec-8-ynoate
CID 131858509
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
CID 130408158
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
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

Frequently Asked Questions

What is the IUPAC name of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate?
The IUPAC name of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate (CID 87561170) is methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate.
What is the SMILES notation for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate?
The canonical SMILES for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate is CCC1OC1CC#CCCCCC#CCCCCCCC(=O)OC.
What is the InChIKey of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate?
The InChIKey is LBBZYLAEGSWOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/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,3,5,7-12,14,16-18H2,1-2H3.
What are the key properties of methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate?
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate has a molecular weight of 332.48 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate is sourced from PubChem (CID 87561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).