(E)-2-iodo-3,4,4-trimethylpent-2-enal

C8H13IO — CID 134935512

IUPAC(E)-2-iodo-3,4,4-trimethylpent-2-enal
SMILESC/C(=C(\I)C=O)C(C)(C)C
InChIInChI=1S/C8H13IO/c1-6(7(9)5-10)8(2,3)4/h5H,1-4H3/b7-6+
InChIKeyQURDUVXVMIBUEM-VOTSOKGWSA-N
MW252.09 g/mol
LogP2.94
Rot. Bonds1

About (E)-2-iodo-3,4,4-trimethylpent-2-enal

(E)-2-iodo-3,4,4-trimethylpent-2-enal (PubChem CID 134935512) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is (E)-2-iodo-3,4,4-trimethylpent-2-enal.

Molecular Properties

Compound Name(E)-2-iodo-3,4,4-trimethylpent-2-enal
PubChem CID134935512
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name(E)-2-iodo-3,4,4-trimethylpent-2-enal
SMILESC/C(=C(\I)C=O)C(C)(C)C
InChIInChI=1S/C8H13IO/c1-6(7(9)5-10)8(2,3)4/h5H,1-4H3/b7-6+
InChIKeyQURDUVXVMIBUEM-VOTSOKGWSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

molecular iodine;2-oxopropanal
CID 158647886
(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal
CID 144863223
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
CID 134875400
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2-(cyclohexen-1-yl)-3,4,4-trimethylpent-2-enal
CID 140525623
3-hydroxy-2-(iodomethylidene)-3-methylbutanal
CID 73227550
(2E,5E)-5,6,7,7-tetramethylocta-2,5-dien-4-one
CID 11008539
3-butyl-2-iodohept-2-enal
CID 134996116
(E)-1-bromo-2,3,3-trimethylbut-1-ene
CID 15737642
lithium (Z)-3,4,4-trimethylpent-2-en-2-olate
CID 134874168
2,2,4,5,5-pentamethylhex-3-en-3-amine
CID 162278721
CID 158035989
CID 158035989

Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-3,4,4-trimethylpent-2-enal?
The IUPAC name of (E)-2-iodo-3,4,4-trimethylpent-2-enal (CID 134935512) is (E)-2-iodo-3,4,4-trimethylpent-2-enal.
What is the SMILES notation for (E)-2-iodo-3,4,4-trimethylpent-2-enal?
The canonical SMILES for (E)-2-iodo-3,4,4-trimethylpent-2-enal is C/C(=C(\I)C=O)C(C)(C)C.
What is the InChIKey of (E)-2-iodo-3,4,4-trimethylpent-2-enal?
The InChIKey is QURDUVXVMIBUEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13IO/c1-6(7(9)5-10)8(2,3)4/h5H,1-4H3/b7-6+.
What are the key properties of (E)-2-iodo-3,4,4-trimethylpent-2-enal?
(E)-2-iodo-3,4,4-trimethylpent-2-enal has a molecular weight of 252.09 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-iodo-3,4,4-trimethylpent-2-enal is sourced from PubChem (CID 134935512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).