(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol

C7H13IO2 — CID 135027786

IUPAC(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol
SMILESCC[C@@H](O)[C@@](C)(O)/C=C/I
InChIInChI=1S/C7H13IO2/c1-3-6(9)7(2,10)4-5-8/h4-6,9-10H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1
InChIKeyXGLMKVTZZKJVRI-ZVCMNORXSA-N
MW256.08 g/mol
LogP1.46
Rot. Bonds3

About (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol

(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol (PubChem CID 135027786) has the molecular formula C7H13IO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol.

Molecular Properties

Compound Name(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol
PubChem CID135027786
Molecular FormulaC7H13IO2
Molecular Weight256.08 g/mol
Exact Mass256.00
IUPAC Name(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol
SMILESCC[C@@H](O)[C@@](C)(O)/C=C/I
InChIInChI=1S/C7H13IO2/c1-3-6(9)7(2,10)4-5-8/h4-6,9-10H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1
InChIKeyXGLMKVTZZKJVRI-ZVCMNORXSA-N
XLogP1.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol
CID 121279197
InChI=1/C7H12O2/c1-4-7(9,5-2)6(3)8/h4-6,8-9H,1-2H2,3H
CID 15939993
(2R,3S)-3-methylpent-4-ene-2,3-diol
CID 44477731
(3S,4R)-3-methylhex-1-ene-3,4-diol
CID 44516069
4-Hydroperoxy-4-methylhex-5-en-3-ol
CID 134882149
(2S)-3-ethenylpent-4-ene-2,3-diol
CID 11829449
3-Methyl-4-pentene-2,3-diol
CID 14869927
(E)-1-iodo-3-methyloct-1-ene-3,4-diol
CID 20347293
(E)-1-iodo-3-methylhept-1-ene-3,4-diol
CID 20347294
(E)-1-iodo-4-methylhept-1-ene-3,4-diol
CID 20347298
2-Methylhex-5-ene-2,3-diol
CID 57057917
1-Iodo-4-methylhept-1-ene-3,4-diol
CID 57066510

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol?
The IUPAC name of (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol (CID 135027786) is (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol.
What is the SMILES notation for (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol?
The canonical SMILES for (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol is CC[C@@H](O)[C@@](C)(O)/C=C/I.
What is the InChIKey of (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol?
The InChIKey is XGLMKVTZZKJVRI-ZVCMNORXSA-N. The full InChI is InChI=1S/C7H13IO2/c1-3-6(9)7(2,10)4-5-8/h4-6,9-10H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1.
What are the key properties of (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol?
(E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol has a molecular weight of 256.08 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-1-iodo-3-methylhex-1-ene-3,4-diol is sourced from PubChem (CID 135027786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).