methyl octadeca-7,9,16-trien-11,13-diynoate

C19H24O2 — CID 162789825

IUPACmethyl octadeca-7,9,16-trien-11,13-diynoate
SMILESCC=CCC#CC#CC=CC=CCCCCCC(=O)OC
InChIInChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-4,10-13H,5,14-18H2,1-2H3
InChIKeyCNXRXTXGTZPXPV-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.20
Rot. Bonds8

About methyl octadeca-7,9,16-trien-11,13-diynoate

methyl octadeca-7,9,16-trien-11,13-diynoate (PubChem CID 162789825) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl octadeca-7,9,16-trien-11,13-diynoate.

Molecular Properties

Compound Namemethyl octadeca-7,9,16-trien-11,13-diynoate
PubChem CID162789825
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namemethyl octadeca-7,9,16-trien-11,13-diynoate
SMILESCC=CCC#CC#CC=CC=CCCCCCC(=O)OC
InChIInChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-4,10-13H,5,14-18H2,1-2H3
InChIKeyCNXRXTXGTZPXPV-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
CID 177446040
hexadeca-6,8,14-trien-10,12-diynoic acid
CID 85034016
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (E)-10-oxodec-8-enoate
CID 5362752
methyl (Z)-13-iodotridec-9-en-12-ynoate
CID 175669028
methyl octadec-5-en-7,9-diynoate
CID 72729837
methyl hexadeca-8,10-dien-6,14-diynoate
CID 91509598
methyl 13-trimethylsilyltridec-9-en-12-ynoate
CID 71357815

Frequently Asked Questions

What is the IUPAC name of methyl octadeca-7,9,16-trien-11,13-diynoate?
The IUPAC name of methyl octadeca-7,9,16-trien-11,13-diynoate (CID 162789825) is methyl octadeca-7,9,16-trien-11,13-diynoate.
What is the SMILES notation for methyl octadeca-7,9,16-trien-11,13-diynoate?
The canonical SMILES for methyl octadeca-7,9,16-trien-11,13-diynoate is CC=CCC#CC#CC=CC=CCCCCCC(=O)OC.
What is the InChIKey of methyl octadeca-7,9,16-trien-11,13-diynoate?
The InChIKey is CNXRXTXGTZPXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-4,10-13H,5,14-18H2,1-2H3.
What are the key properties of methyl octadeca-7,9,16-trien-11,13-diynoate?
methyl octadeca-7,9,16-trien-11,13-diynoate has a molecular weight of 284.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadeca-7,9,16-trien-11,13-diynoate is sourced from PubChem (CID 162789825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).