methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate

C21H32O3 — CID 130408158

IUPACmethyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
SMILESCOC(=O)CCCC#CCCCCCCCC#CCCCC1CO1
InChIInChI=1S/C21H32O3/c1-23-21(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-19-24-20/h20H,2-8,13-19H2,1H3
InChIKeyYKIIIAUEMJFPAO-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.64
Rot. Bonds12

About methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate

methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate (PubChem CID 130408158) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate.

Molecular Properties

Compound Namemethyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
PubChem CID130408158
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
SMILESCOC(=O)CCCC#CCCCCCCCC#CCCCC1CO1
InChIInChI=1S/C21H32O3/c1-23-21(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-19-24-20/h20H,2-8,13-19H2,1H3
InChIKeyYKIIIAUEMJFPAO-UHFFFAOYSA-N
XLogP4.64
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.64
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 6-(oxiran-2-yl)hexanoate
CID 71401806
methyl octadec-9-ynoate
CID 534587
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
CID 87561170
(2S)-2-non-4-ynyloxirane
CID 11228997
methyl 12-oxododec-8-ynoate
CID 131858509
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
dimethyl oct-4-ynedioate
CID 10954517

Frequently Asked Questions

What is the IUPAC name of methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate?
The IUPAC name of methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate (CID 130408158) is methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate.
What is the SMILES notation for methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate?
The canonical SMILES for methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate is COC(=O)CCCC#CCCCCCCCC#CCCCC1CO1.
What is the InChIKey of methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate?
The InChIKey is YKIIIAUEMJFPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-23-21(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-19-24-20/h20H,2-8,13-19H2,1H3.
What are the key properties of methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate?
methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate has a molecular weight of 332.48 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate is sourced from PubChem (CID 130408158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).