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

C25H38 — CID 135010412

IUPAC8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
SMILESCCCCC#CC(C#CCCCC)=C(C#CCCCCC)CCCC
InChIInChI=1S/C25H38/c1-5-9-13-16-19-23-24(20-12-8-4)25(21-17-14-10-6-2)22-18-15-11-7-3/h5-16,20H2,1-4H3
InChIKeySIDIUUZSLPRSDQ-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.44
Rot. Bonds10

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

8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne (PubChem CID 135010412) has the molecular formula C25H38 and a molecular weight of 338.58 g/mol. Its IUPAC name is 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne.

Molecular Properties

Compound Name8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
PubChem CID135010412
Molecular FormulaC25H38
Molecular Weight338.58 g/mol
Exact Mass338.30
IUPAC Name8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
SMILESCCCCC#CC(C#CCCCC)=C(C#CCCCCC)CCCC
InChIInChI=1S/C25H38/c1-5-9-13-16-19-23-24(20-12-8-4)25(21-17-14-10-6-2)22-18-15-11-7-3/h5-16,20H2,1-4H3
InChIKeySIDIUUZSLPRSDQ-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.44
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 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne?
The IUPAC name of 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne (CID 135010412) is 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne.
What is the SMILES notation for 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne?
The canonical SMILES for 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne is CCCCC#CC(C#CCCCC)=C(C#CCCCCC)CCCC.
What is the InChIKey of 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne?
The InChIKey is SIDIUUZSLPRSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38/c1-5-9-13-16-19-23-24(20-12-8-4)25(21-17-14-10-6-2)22-18-15-11-7-3/h5-16,20H2,1-4H3.
What are the key properties of 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne?
8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne has a molecular weight of 338.58 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne is sourced from PubChem (CID 135010412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).