(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne

C22H34 — CID 100953556

IUPAC(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne
SMILESC=C[C@H](CCC#CCCCC)[C@@H](C=C)CCC#CCCCC
InChIInChI=1S/C22H34/c1-5-9-11-13-15-17-19-21(7-3)22(8-4)20-18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-12,17-20H2,1-2H3/t21-,22+
InChIKeyAIYNOLBOFBFODH-SZPZYZBQSA-N
MW298.51 g/mol
LogP6.54
Rot. Bonds11

About (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne

(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne (PubChem CID 100953556) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne.

Molecular Properties

Compound Name(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne
PubChem CID100953556
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne
SMILESC=C[C@H](CCC#CCCCC)[C@@H](C=C)CCC#CCCCC
InChIInChI=1S/C22H34/c1-5-9-11-13-15-17-19-21(7-3)22(8-4)20-18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-12,17-20H2,1-2H3/t21-,22+
InChIKeyAIYNOLBOFBFODH-SZPZYZBQSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetradeca-4,9-diyne
CID 173328648
pentadeca-5,10-diyne
CID 15530767
9-methyltridec-5-yne
CID 22224124
dodeca-4,7-diyne
CID 173074460
oct-3-yne-1-thiol
CID 150444004
9-methylhexadec-5-yne
CID 22223866
nonacos-4-yne
CID 22223961
methane;bis(oct-3-yne)
CID 159540057
pentacos-4-yne
CID 22223888
undec-5-yn-2-ol
CID 86254301
11-propylicos-5-yne
CID 22224119
N-oct-2-ynylnona-1,8-dien-5-amine
CID 11402374

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne?
The IUPAC name of (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne (CID 100953556) is (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne.
What is the SMILES notation for (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne?
The canonical SMILES for (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne is C=C[C@H](CCC#CCCCC)[C@@H](C=C)CCC#CCCCC.
What is the InChIKey of (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne?
The InChIKey is AIYNOLBOFBFODH-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H34/c1-5-9-11-13-15-17-19-21(7-3)22(8-4)20-18-16-14-12-10-6-2/h7-8,21-22H,3-6,9-12,17-20H2,1-2H3/t21-,22+.
What are the key properties of (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne?
(9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne has a molecular weight of 298.51 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-9,10-bis(ethenyl)octadeca-5,13-diyne is sourced from PubChem (CID 100953556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).