tridec-1-en-6-yne

C13H22 — CID 10631351

IUPACtridec-1-en-6-yne
SMILESC=CCCCC#CCCCCCC
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-10,12H2,2H3
InChIKeyGRTIPBDFGMHWRS-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.32
Rot. Bonds7

About tridec-1-en-6-yne

tridec-1-en-6-yne (PubChem CID 10631351) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is tridec-1-en-6-yne.

Molecular Properties

Compound Nametridec-1-en-6-yne
PubChem CID10631351
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Nametridec-1-en-6-yne
SMILESC=CCCCC#CCCCCCC
InChIInChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-10,12H2,2H3
InChIKeyGRTIPBDFGMHWRS-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
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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Related Compounds

CID 8125
CID 8125
CID 8183
CID 8183
CID 31285
CID 31285
CID 17095
CID 17095
CID 13381
CID 13381
CID 14260
CID 14260
CID 13190
CID 13190
CID 25913
CID 25913
CID 4321798
CID 4321798
CID 5367385
CID 5367385
CID 524956
CID 524956
CID 149752
CID 149752

Frequently Asked Questions

What is the IUPAC name of tridec-1-en-6-yne?
The IUPAC name of tridec-1-en-6-yne (CID 10631351) is tridec-1-en-6-yne.
What is the SMILES notation for tridec-1-en-6-yne?
The canonical SMILES for tridec-1-en-6-yne is C=CCCCC#CCCCCCC.
What is the InChIKey of tridec-1-en-6-yne?
The InChIKey is GRTIPBDFGMHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-10,12H2,2H3.
What are the key properties of tridec-1-en-6-yne?
tridec-1-en-6-yne has a molecular weight of 178.32 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-1-en-6-yne is sourced from PubChem (CID 10631351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).