2-iodooct-2-enal

C8H13IO — CID 74960497

IUPAC2-iodooct-2-enal
SMILESCCCCCC=C(I)C=O
InChIInChI=1S/C8H13IO/c1-2-3-4-5-6-8(9)7-10/h6-7H,2-5H2,1H3
InChIKeyLIXVJKMJYLAFPZ-UHFFFAOYSA-N
MW252.09 g/mol
LogP3.08
Rot. Bonds5

About 2-iodooct-2-enal

2-iodooct-2-enal (PubChem CID 74960497) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is 2-iodooct-2-enal.

Molecular Properties

Compound Name2-iodooct-2-enal
PubChem CID74960497
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name2-iodooct-2-enal
SMILESCCCCCC=C(I)C=O
InChIInChI=1S/C8H13IO/c1-2-3-4-5-6-8(9)7-10/h6-7H,2-5H2,1H3
InChIKeyLIXVJKMJYLAFPZ-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diiodonon-1-ene
CID 141002826
2-fluorooct-2-enal
CID 130783642
(E)-2-iodonon-2-ene
CID 10444893
2-(2-chloroethyl)tricos-2-enal
CID 175199289
2-octadecyldocos-2-enal
CID 54072385
2-hexylidenenonanal
CID 54074680
1-oxooct-2-ene-2-sulfonic acid
CID 54380521
2-formyldec-2-enoic acid
CID 175590598
(Z)-2-triethylsilylnon-2-enal
CID 11184384
1-ethoxy-1-iodooct-1-ene
CID 173444253
undec-1-ene-1,1-diol
CID 87556705
2-pentylideneoctanal
CID 57053473

Frequently Asked Questions

What is the IUPAC name of 2-iodooct-2-enal?
The IUPAC name of 2-iodooct-2-enal (CID 74960497) is 2-iodooct-2-enal.
What is the SMILES notation for 2-iodooct-2-enal?
The canonical SMILES for 2-iodooct-2-enal is CCCCCC=C(I)C=O.
What is the InChIKey of 2-iodooct-2-enal?
The InChIKey is LIXVJKMJYLAFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO/c1-2-3-4-5-6-8(9)7-10/h6-7H,2-5H2,1H3.
What are the key properties of 2-iodooct-2-enal?
2-iodooct-2-enal has a molecular weight of 252.09 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodooct-2-enal is sourced from PubChem (CID 74960497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).