6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne

C20H28 — CID 13416361

IUPAC6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne
SMILESCCCC#CC(C#CCCC)=C(C#CCCC)CCC
InChIInChI=1S/C20H28/c1-5-9-12-16-19(15-8-4)20(17-13-10-6-2)18-14-11-7-3/h5-11,15H2,1-4H3
InChIKeyJLASTTUAJISNSY-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.49
Rot. Bonds5

About 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne

6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne (PubChem CID 13416361) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne.

Molecular Properties

Compound Name6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne
PubChem CID13416361
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne
SMILESCCCC#CC(C#CCCC)=C(C#CCCC)CCC
InChIInChI=1S/C20H28/c1-5-9-12-16-19(15-8-4)20(17-13-10-6-2)18-14-11-7-3/h5-11,15H2,1-4H3
InChIKeyJLASTTUAJISNSY-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethylhept-5-en-1-yne
CID 85563048
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-1-yne
CID 10955809
(6E)-2,6-dimethyldodeca-2,6-dien-10-yne
CID 138970676
(Z)-6-ethyl-5-iodododec-5-en-7-yne
CID 10471117
(5Z,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-1-yne
CID 11242015
8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(z)-3,4-Dipropylhex-3-ene-1,5-diyne
CID 12585185
(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
(6E)-2,6-dimethyl-2,6-tetradecadien-9-yne
CID 13925506
(E)-5,6-dimethylundec-5-en-1,9-diyne
CID 15627593
(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
CID 102583899

Frequently Asked Questions

What is the IUPAC name of 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne?
The IUPAC name of 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne (CID 13416361) is 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne.
What is the SMILES notation for 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne?
The canonical SMILES for 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne is CCCC#CC(C#CCCC)=C(C#CCCC)CCC.
What is the InChIKey of 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne?
The InChIKey is JLASTTUAJISNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-5-9-12-16-19(15-8-4)20(17-13-10-6-2)18-14-11-7-3/h5-11,15H2,1-4H3.
What are the key properties of 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne?
6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne has a molecular weight of 268.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pent-1-ynyl-7-propyldodec-6-en-4,8-diyne is sourced from PubChem (CID 13416361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).