8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

C35H52O3 — CID 131753066

IUPAC8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
SMILESC=CCCCCCC1OC1CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+
InChIKeyBFPKTKVUPNVZLI-XUPYMNJSSA-N
MW520.80 g/mol
LogP9.20
Rot. Bonds23

About 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 131753066) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
PubChem CID131753066
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
SMILESC=CCCCCCC1OC1CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+
InChIKeyBFPKTKVUPNVZLI-XUPYMNJSSA-N
XLogP9.20
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate (CID 131753066) is 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate is C=CCCCCCC1OC1CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is BFPKTKVUPNVZLI-XUPYMNJSSA-N. The full InChI is InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+.
What are the key properties of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate?
8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 520.80 g/mol, XLogP of 9.20, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 131753066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).