1-iodoicos-1-yne

C20H37I — CID 138490318

IUPAC1-iodoicos-1-yne
SMILESCCCCCCCCCCCCCCCCCCC#CI
InChIInChI=1S/C20H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-18H2,1H3
InChIKeyLGYMOHCRGLFXJC-UHFFFAOYSA-N
MW404.42 g/mol
LogP8.03
Rot. Bonds16

About 1-iodoicos-1-yne

1-iodoicos-1-yne (PubChem CID 138490318) has the molecular formula C20H37I and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-iodoicos-1-yne.

Molecular Properties

Compound Name1-iodoicos-1-yne
PubChem CID138490318
Molecular FormulaC20H37I
Molecular Weight404.42 g/mol
Exact Mass404.19
IUPAC Name1-iodoicos-1-yne
SMILESCCCCCCCCCCCCCCCCCCC#CI
InChIInChI=1S/C20H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-18H2,1H3
InChIKeyLGYMOHCRGLFXJC-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-iodoundec-1-yne
CID 22678053
henicos-8-yne
CID 22224321
1-iodonona-1,3-diyne
CID 11806932
hex-1-yne;1-iodohex-1-yne
CID 162160797
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
15-iodopentadec-7-yne
CID 10496912
hexacos-3-yne
CID 22223851
hexadeca-3,9-diyne
CID 54568863
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
N,N-dimethyldodec-1-yn-1-amine
CID 175777184
1-(76Br)bromooct-1-yne
CID 11665518

Frequently Asked Questions

What is the IUPAC name of 1-iodoicos-1-yne?
The IUPAC name of 1-iodoicos-1-yne (CID 138490318) is 1-iodoicos-1-yne.
What is the SMILES notation for 1-iodoicos-1-yne?
The canonical SMILES for 1-iodoicos-1-yne is CCCCCCCCCCCCCCCCCCC#CI.
What is the InChIKey of 1-iodoicos-1-yne?
The InChIKey is LGYMOHCRGLFXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-18H2,1H3.
What are the key properties of 1-iodoicos-1-yne?
1-iodoicos-1-yne has a molecular weight of 404.42 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoicos-1-yne is sourced from PubChem (CID 138490318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).