7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne

C24H36 — CID 13416359

IUPAC7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne
SMILESCCCCC#CC(C#CCCCC)=C(C#CCCCC)CCCC
InChIInChI=1S/C24H36/c1-5-9-13-16-20-23(19-12-8-4)24(21-17-14-10-6-2)22-18-15-11-7-3/h5-15,19H2,1-4H3
InChIKeyBQHGFCRJFQZJPZ-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.05
Rot. Bonds9

About 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne

7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne (PubChem CID 13416359) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne.

Molecular Properties

Compound Name7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne
PubChem CID13416359
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne
SMILESCCCCC#CC(C#CCCCC)=C(C#CCCCC)CCCC
InChIInChI=1S/C24H36/c1-5-9-13-16-20-23(19-12-8-4)24(21-17-14-10-6-2)22-18-15-11-7-3/h5-15,19H2,1-4H3
InChIKeyBQHGFCRJFQZJPZ-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne?
The IUPAC name of 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne (CID 13416359) is 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne.
What is the SMILES notation for 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne?
The canonical SMILES for 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne is CCCCC#CC(C#CCCCC)=C(C#CCCCC)CCCC.
What is the InChIKey of 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne?
The InChIKey is BQHGFCRJFQZJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36/c1-5-9-13-16-20-23(19-12-8-4)24(21-17-14-10-6-2)22-18-15-11-7-3/h5-15,19H2,1-4H3.
What are the key properties of 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne?
7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne has a molecular weight of 324.55 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-hex-1-ynyltetradec-7-en-5,9-diyne is sourced from PubChem (CID 13416359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).