9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne

C32H52 — CID 13416360

IUPAC9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
SMILESCCCCCCC#CC(C#CCCCCCC)=C(C#CCCCCCC)CCCCCC
InChIInChI=1S/C32H52/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4)32(29-25-21-18-14-10-6-2)30-26-22-19-15-11-7-3/h5-23,27H2,1-4H3
InChIKeyZCUDCJZTSYCTBU-UHFFFAOYSA-N
MW436.77 g/mol
LogP10.17
Rot. Bonds17

About 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne

9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne (PubChem CID 13416360) has the molecular formula C32H52 and a molecular weight of 436.77 g/mol. Its IUPAC name is 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne.

Molecular Properties

Compound Name9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
PubChem CID13416360
Molecular FormulaC32H52
Molecular Weight436.77 g/mol
Exact Mass436.41
IUPAC Name9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
SMILESCCCCCCC#CC(C#CCCCCCC)=C(C#CCCCCCC)CCCCCC
InChIInChI=1S/C32H52/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4)32(29-25-21-18-14-10-6-2)30-26-22-19-15-11-7-3/h5-23,27H2,1-4H3
InChIKeyZCUDCJZTSYCTBU-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 510.17
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
(+)-(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
(Z)-6-butyl-5-iodohexadec-5-en-9-yne
CID 10873112
8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(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
1,2-Dibutyl-1-cycloundecene
CID 24974250
(E)-12,13-diethynyltetracos-12-ene
CID 101901296

Frequently Asked Questions

What is the IUPAC name of 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne?
The IUPAC name of 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne (CID 13416360) is 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne.
What is the SMILES notation for 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne?
The canonical SMILES for 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne is CCCCCCC#CC(C#CCCCCCC)=C(C#CCCCCCC)CCCCCC.
What is the InChIKey of 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne?
The InChIKey is ZCUDCJZTSYCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52/c1-5-9-13-17-20-24-28-31(27-23-16-12-8-4)32(29-25-21-18-14-10-6-2)30-26-22-19-15-11-7-3/h5-23,27H2,1-4H3.
What are the key properties of 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne?
9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne has a molecular weight of 436.77 g/mol, XLogP of 10.17, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne is sourced from PubChem (CID 13416360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).