7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne

C28H34 — CID 140998182

IUPAC7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne
SMILESC#CC(C#CC#CC)(C#CCC)C(C=CC)(C=CCC)C(C=C)C=CCCC
InChIInChI=1S/C28H34/c1-8-15-19-21-26(13-6)28(22-12-5,25-18-11-4)27(14-7,23-17-10-3)24-20-16-9-2/h7,12-13,18-19,21-22,25-26H,6,8,10-11,15H2,1-5H3
InChIKeyVBFQAVPUQZSLQR-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.73
Rot. Bonds9

About 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne

7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne (PubChem CID 140998182) has the molecular formula C28H34 and a molecular weight of 370.58 g/mol. Its IUPAC name is 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne.

Molecular Properties

Compound Name7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne
PubChem CID140998182
Molecular FormulaC28H34
Molecular Weight370.58 g/mol
Exact Mass370.27
IUPAC Name7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne
SMILESC#CC(C#CC#CC)(C#CCC)C(C=CC)(C=CCC)C(C=C)C=CCCC
InChIInChI=1S/C28H34/c1-8-15-19-21-26(13-6)28(22-12-5,25-18-11-4)27(14-7,23-17-10-3)24-20-16-9-2/h7,12-13,18-19,21-22,25-26H,6,8,10-11,15H2,1-5H3
InChIKeyVBFQAVPUQZSLQR-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-hex-2-ene;(E)-hex-2-ene;(E)-hex-3-ene
CID 173035981
3-methylocta-1,4-diene
CID 123442447
3,4-dimethylnona-1,5-diene
CID 57098033
bis(pent-1-ene);pent-2-ene
CID 158608078
ethane;(E)-hex-2-ene
CID 142405633
(2Z,5Z)-4-methylnona-2,5-diene
CID 144517565
4,4,5-trimethylnona-2,6-diene
CID 173213239
(6Z)-deca-2,6-diene
CID 159397578
butane;ethane;(E)-hex-2-ene
CID 143010099
ethene;(Z)-hept-3-ene
CID 142517945
hexane;(Z)-hex-2-ene
CID 159343029
but-2-ene;hex-2-ene;oct-4-ene;ruthenium
CID 161087465

Frequently Asked Questions

What is the IUPAC name of 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne?
The IUPAC name of 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne (CID 140998182) is 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne.
What is the SMILES notation for 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne?
The canonical SMILES for 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne is C#CC(C#CC#CC)(C#CCC)C(C=CC)(C=CCC)C(C=C)C=CCCC.
What is the InChIKey of 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne?
The InChIKey is VBFQAVPUQZSLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34/c1-8-15-19-21-26(13-6)28(22-12-5,25-18-11-4)27(14-7,23-17-10-3)24-20-16-9-2/h7,12-13,18-19,21-22,25-26H,6,8,10-11,15H2,1-5H3.
What are the key properties of 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne?
7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne has a molecular weight of 370.58 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-enyl-6-but-1-ynyl-8-ethenyl-6-ethynyl-7-prop-1-enyltridec-9-en-2,4-diyne is sourced from PubChem (CID 140998182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).