4-iodotridec-1-en-8-yne

C13H21I — CID 135074328

IUPAC4-iodotridec-1-en-8-yne
SMILESC=CCC(I)CCCC#CCCCC
InChIInChI=1S/C13H21I/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h4,13H,2-3,5-6,9-12H2,1H3
InChIKeyBZVIGJFMYZUXPL-UHFFFAOYSA-N
MW304.22 g/mol
LogP4.73
Rot. Bonds7

About 4-iodotridec-1-en-8-yne

4-iodotridec-1-en-8-yne (PubChem CID 135074328) has the molecular formula C13H21I and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-iodotridec-1-en-8-yne.

Molecular Properties

Compound Name4-iodotridec-1-en-8-yne
PubChem CID135074328
Molecular FormulaC13H21I
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name4-iodotridec-1-en-8-yne
SMILESC=CCC(I)CCCC#CCCCC
InChIInChI=1S/C13H21I/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h4,13H,2-3,5-6,9-12H2,1H3
InChIKeyBZVIGJFMYZUXPL-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-Iodo-1-octene
CID 11118103
1-Iododec-1-ene
CID 5363337
(E)-1-iodododec-1-ene
CID 10913394
(1Z)-1-Iodo-1-nonene
CID 11242187
(z)-1-Iododec-1-ene
CID 12482098
(E)-1-iodononene
CID 12540618
cis-1-Iodo-1-dodecene
CID 13331142
(Z)-1-Iodo-oct-1-ene
CID 10944471
trans-1-Iodo-1-undecene
CID 11277466
6-Iodooct-1-ene
CID 86175599
cis-1-Iodo-1-tridecene
CID 11324283
(1E)-1-Iodopentadec-1-ene
CID 13225447

Frequently Asked Questions

What is the IUPAC name of 4-iodotridec-1-en-8-yne?
The IUPAC name of 4-iodotridec-1-en-8-yne (CID 135074328) is 4-iodotridec-1-en-8-yne.
What is the SMILES notation for 4-iodotridec-1-en-8-yne?
The canonical SMILES for 4-iodotridec-1-en-8-yne is C=CCC(I)CCCC#CCCCC.
What is the InChIKey of 4-iodotridec-1-en-8-yne?
The InChIKey is BZVIGJFMYZUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21I/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h4,13H,2-3,5-6,9-12H2,1H3.
What are the key properties of 4-iodotridec-1-en-8-yne?
4-iodotridec-1-en-8-yne has a molecular weight of 304.22 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodotridec-1-en-8-yne is sourced from PubChem (CID 135074328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).