8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne

C27H42 — CID 135010421

IUPAC8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
SMILESCCCCC#CC(CCCCC)=C(C#CCCCCC)C#CCCCCC
InChIInChI=1S/C27H42/c1-5-9-13-16-20-24-27(25-21-17-14-10-6-2)26(22-18-12-8-4)23-19-15-11-7-3/h5-18,22H2,1-4H3
InChIKeyCWJHFDVWKIJPEA-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.22
Rot. Bonds12

About 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne

8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne (PubChem CID 135010421) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne.

Molecular Properties

Compound Name8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
PubChem CID135010421
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Name8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
SMILESCCCCC#CC(CCCCC)=C(C#CCCCCC)C#CCCCCC
InChIInChI=1S/C27H42/c1-5-9-13-16-20-24-27(25-21-17-14-10-6-2)26(22-18-12-8-4)23-19-15-11-7-3/h5-18,22H2,1-4H3
InChIKeyCWJHFDVWKIJPEA-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.22
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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Related Compounds

5,6-Dibutyl-dec-5-ene
CID 11807167
8-Hexadecene, 8,9-diheptyl-
CID 634521
Tributyl-[2-(cyclohexen-1-yl)ethynyl]stannane
CID 11025666
(+)-(e)-1,2-Dipentylcyclododecene
CID 13102001
Hept-2-ynylidenecyclopentadecane
CID 86052684
7,8-Diethyltetradec-7-ene
CID 53634076
9,10-Dimethylicos-9-ene
CID 86104511
1-Methyl-2-oct-1-ynylcyclobutene
CID 10773623
(Z)-6-butyl-5-iodohexadec-5-en-9-yne
CID 10873112
(7Z)-7-butylheptadeca-7,9,10-trien-5-yne
CID 11077013
8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(7Z)-7,8-dimethyl-7-tetradecene-1,13-diyne
CID 13356668

Frequently Asked Questions

What is the IUPAC name of 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The IUPAC name of 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne (CID 135010421) is 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne.
What is the SMILES notation for 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The canonical SMILES for 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne is CCCCC#CC(CCCCC)=C(C#CCCCCC)C#CCCCCC.
What is the InChIKey of 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The InChIKey is CWJHFDVWKIJPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42/c1-5-9-13-16-20-24-27(25-21-17-14-10-6-2)26(22-18-12-8-4)23-19-15-11-7-3/h5-18,22H2,1-4H3.
What are the key properties of 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne has a molecular weight of 366.63 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne is sourced from PubChem (CID 135010421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).