1-iodooct-2-yne

C8H13I — CID 11276399

IUPAC1-iodooct-2-yne
SMILESCCCCCC#CCI
InChIInChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
InChIKeyZGXTTXXIZMBGIL-UHFFFAOYSA-N
MW236.10 g/mol
LogP3.01
Rot. Bonds3

About 1-iodooct-2-yne

1-iodooct-2-yne (PubChem CID 11276399) has the molecular formula C8H13I and a molecular weight of 236.10 g/mol. Its IUPAC name is 1-iodooct-2-yne.

Molecular Properties

Compound Name1-iodooct-2-yne
PubChem CID11276399
Molecular FormulaC8H13I
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name1-iodooct-2-yne
SMILESCCCCCC#CCI
InChIInChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
InChIKeyZGXTTXXIZMBGIL-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.01
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

henicos-8-yne
CID 22224321
15-iodopentadec-7-yne
CID 10496912
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
1-bromodec-4-yne
CID 22621683
1-iodoundec-1-yne
CID 22678053
oct-2-yne-1-thiol
CID 21402428
undec-5-yn-1-ol
CID 13113234
icosa-5,8,11-triyne
CID 139696043
1-iodoicos-1-yne
CID 138490318

Frequently Asked Questions

What is the IUPAC name of 1-iodooct-2-yne?
The IUPAC name of 1-iodooct-2-yne (CID 11276399) is 1-iodooct-2-yne.
What is the SMILES notation for 1-iodooct-2-yne?
The canonical SMILES for 1-iodooct-2-yne is CCCCCC#CCI.
What is the InChIKey of 1-iodooct-2-yne?
The InChIKey is ZGXTTXXIZMBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3.
What are the key properties of 1-iodooct-2-yne?
1-iodooct-2-yne has a molecular weight of 236.10 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodooct-2-yne is sourced from PubChem (CID 11276399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).