8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne

C28H44 — CID 11984056

IUPAC8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
SMILESCCCCCC#CC(C#CCCCCC)=C(C#CCCCCC)CCCCC
InChIInChI=1S/C28H44/c1-5-9-13-16-20-24-27(23-19-12-8-4)28(25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-19,23H2,1-4H3
InChIKeyPTSXIENOXFUVOC-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.61
Rot. Bonds13

About 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne

8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne (PubChem CID 11984056) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne.

Molecular Properties

Compound Name8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
PubChem CID11984056
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
SMILESCCCCCC#CC(C#CCCCCC)=C(C#CCCCCC)CCCCC
InChIInChI=1S/C28H44/c1-5-9-13-16-20-24-27(23-19-12-8-4)28(25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-19,23H2,1-4H3
InChIKeyPTSXIENOXFUVOC-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.61
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
(7Z)-7,8-dimethyl-7-tetradecene-1,13-diyne
CID 13356668
7-Butyl-8-(hex-1-yn-1-yl)tetradec-7-ene-5,9-diyne
CID 13416359

Frequently Asked Questions

What is the IUPAC name of 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne?
The IUPAC name of 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne (CID 11984056) is 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne.
What is the SMILES notation for 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne?
The canonical SMILES for 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne is CCCCCC#CC(C#CCCCCC)=C(C#CCCCCC)CCCCC.
What is the InChIKey of 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne?
The InChIKey is PTSXIENOXFUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44/c1-5-9-13-16-20-24-27(23-19-12-8-4)28(25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-19,23H2,1-4H3.
What are the key properties of 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne?
8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne has a molecular weight of 380.66 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne is sourced from PubChem (CID 11984056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).