(E,3S)-5-iodo-3,4-dimethylpent-4-enal

C7H11IO — CID 24756006

IUPAC(E,3S)-5-iodo-3,4-dimethylpent-4-enal
SMILESC/C(=C\I)[C@@H](C)CC=O
InChIInChI=1S/C7H11IO/c1-6(3-4-9)7(2)5-8/h4-6H,3H2,1-2H3/b7-5+/t6-/m0/s1
InChIKeyVTFKNNRXJDACJM-YXXZKMSWSA-N
MW238.07 g/mol
LogP2.55
Rot. Bonds3

About (E,3S)-5-iodo-3,4-dimethylpent-4-enal

(E,3S)-5-iodo-3,4-dimethylpent-4-enal (PubChem CID 24756006) has the molecular formula C7H11IO and a molecular weight of 238.07 g/mol. Its IUPAC name is (E,3S)-5-iodo-3,4-dimethylpent-4-enal.

Molecular Properties

Compound Name(E,3S)-5-iodo-3,4-dimethylpent-4-enal
PubChem CID24756006
Molecular FormulaC7H11IO
Molecular Weight238.07 g/mol
Exact Mass237.99
IUPAC Name(E,3S)-5-iodo-3,4-dimethylpent-4-enal
SMILESC/C(=C\I)[C@@H](C)CC=O
InChIInChI=1S/C7H11IO/c1-6(3-4-9)7(2)5-8/h4-6H,3H2,1-2H3/b7-5+/t6-/m0/s1
InChIKeyVTFKNNRXJDACJM-YXXZKMSWSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 52.55
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-iodo-3,4-dimethylpent-4-enal?
The IUPAC name of (E,3S)-5-iodo-3,4-dimethylpent-4-enal (CID 24756006) is (E,3S)-5-iodo-3,4-dimethylpent-4-enal.
What is the SMILES notation for (E,3S)-5-iodo-3,4-dimethylpent-4-enal?
The canonical SMILES for (E,3S)-5-iodo-3,4-dimethylpent-4-enal is C/C(=C\I)[C@@H](C)CC=O.
What is the InChIKey of (E,3S)-5-iodo-3,4-dimethylpent-4-enal?
The InChIKey is VTFKNNRXJDACJM-YXXZKMSWSA-N. The full InChI is InChI=1S/C7H11IO/c1-6(3-4-9)7(2)5-8/h4-6H,3H2,1-2H3/b7-5+/t6-/m0/s1.
What are the key properties of (E,3S)-5-iodo-3,4-dimethylpent-4-enal?
(E,3S)-5-iodo-3,4-dimethylpent-4-enal has a molecular weight of 238.07 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-iodo-3,4-dimethylpent-4-enal is sourced from PubChem (CID 24756006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).