methyl octadec-5-en-7,9-diynoate

C19H28O2 — CID 72729837

IUPACmethyl octadec-5-en-7,9-diynoate
SMILESCCCCCCCCC#CC#CC=CCCCC(=O)OC
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h14-15H,3-9,16-18H2,1-2H3
InChIKeyHTVMYQKUUWKVRO-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.64
Rot. Bonds10

About methyl octadec-5-en-7,9-diynoate

methyl octadec-5-en-7,9-diynoate (PubChem CID 72729837) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl octadec-5-en-7,9-diynoate.

Molecular Properties

Compound Namemethyl octadec-5-en-7,9-diynoate
PubChem CID72729837
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namemethyl octadec-5-en-7,9-diynoate
SMILESCCCCCCCCC#CC#CC=CCCCC(=O)OC
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h14-15H,3-9,16-18H2,1-2H3
InChIKeyHTVMYQKUUWKVRO-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl octadec-10-en-5-ynoate
CID 71365129
methyl dodec-5-enoate
CID 86010951
methyl octadec-9-ynoate
CID 534587
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
CID 177446040
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of methyl octadec-5-en-7,9-diynoate?
The IUPAC name of methyl octadec-5-en-7,9-diynoate (CID 72729837) is methyl octadec-5-en-7,9-diynoate.
What is the SMILES notation for methyl octadec-5-en-7,9-diynoate?
The canonical SMILES for methyl octadec-5-en-7,9-diynoate is CCCCCCCCC#CC#CC=CCCCC(=O)OC.
What is the InChIKey of methyl octadec-5-en-7,9-diynoate?
The InChIKey is HTVMYQKUUWKVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h14-15H,3-9,16-18H2,1-2H3.
What are the key properties of methyl octadec-5-en-7,9-diynoate?
methyl octadec-5-en-7,9-diynoate has a molecular weight of 288.43 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-5-en-7,9-diynoate is sourced from PubChem (CID 72729837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).