tridec-1-en-12-yne

C13H22 — CID 11019432

IUPACtridec-1-en-12-yne
SMILESC#CCCCCCCCCCC=C
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,5-13H2
InChIKeyKOCRUSLYLHFUDN-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.32
Rot. Bonds9

About tridec-1-en-12-yne

tridec-1-en-12-yne (PubChem CID 11019432) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is tridec-1-en-12-yne.

Molecular Properties

Compound Nametridec-1-en-12-yne
PubChem CID11019432
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nametridec-1-en-12-yne
SMILESC#CCCCCCCCCCC=C
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,5-13H2
InChIKeyKOCRUSLYLHFUDN-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of tridec-1-en-12-yne?
The IUPAC name of tridec-1-en-12-yne (CID 11019432) is tridec-1-en-12-yne.
What is the SMILES notation for tridec-1-en-12-yne?
The canonical SMILES for tridec-1-en-12-yne is C#CCCCCCCCCCC=C.
What is the InChIKey of tridec-1-en-12-yne?
The InChIKey is KOCRUSLYLHFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,4H,2,5-13H2.
What are the key properties of tridec-1-en-12-yne?
tridec-1-en-12-yne has a molecular weight of 178.32 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-1-en-12-yne is sourced from PubChem (CID 11019432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).