(Z)-3-iodo-5-methylhex-3-en-2-one

C7H11IO — CID 100963485

IUPAC(Z)-3-iodo-5-methylhex-3-en-2-one
SMILESCC(=O)/C(I)=C/C(C)C
InChIInChI=1S/C7H11IO/c1-5(2)4-7(8)6(3)9/h4-5H,1-3H3/b7-4-
InChIKeyHBCKNMNNMVXJNO-DAXSKMNVSA-N
MW238.07 g/mol
LogP2.55
Rot. Bonds2

About (Z)-3-iodo-5-methylhex-3-en-2-one

(Z)-3-iodo-5-methylhex-3-en-2-one (PubChem CID 100963485) has the molecular formula C7H11IO and a molecular weight of 238.07 g/mol. Its IUPAC name is (Z)-3-iodo-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-iodo-5-methylhex-3-en-2-one
PubChem CID100963485
Molecular FormulaC7H11IO
Molecular Weight238.07 g/mol
Exact Mass237.99
IUPAC Name(Z)-3-iodo-5-methylhex-3-en-2-one
SMILESCC(=O)/C(I)=C/C(C)C
InChIInChI=1S/C7H11IO/c1-5(2)4-7(8)6(3)9/h4-5H,1-3H3/b7-4-
InChIKeyHBCKNMNNMVXJNO-DAXSKMNVSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4-methylpent-2-enoic acid
CID 71401454
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
(E)-3-iodohept-3-en-2-one
CID 101368269
5,7-dimethylocta-3,5-dien-2-one
CID 130754932
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
[(Z)-1-iodo-3-methylbut-1-enyl]-trimethylsilane
CID 10890866
(Z,2S)-4-iodopent-3-en-2-ol
CID 135084102
(Z)-4-methylpent-2-en-2-amine
CID 154483305
3,5-dimethylhex-3-enamide
CID 76566666
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203

Frequently Asked Questions

What is the IUPAC name of (Z)-3-iodo-5-methylhex-3-en-2-one?
The IUPAC name of (Z)-3-iodo-5-methylhex-3-en-2-one (CID 100963485) is (Z)-3-iodo-5-methylhex-3-en-2-one.
What is the SMILES notation for (Z)-3-iodo-5-methylhex-3-en-2-one?
The canonical SMILES for (Z)-3-iodo-5-methylhex-3-en-2-one is CC(=O)/C(I)=C/C(C)C.
What is the InChIKey of (Z)-3-iodo-5-methylhex-3-en-2-one?
The InChIKey is HBCKNMNNMVXJNO-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H11IO/c1-5(2)4-7(8)6(3)9/h4-5H,1-3H3/b7-4-.
What are the key properties of (Z)-3-iodo-5-methylhex-3-en-2-one?
(Z)-3-iodo-5-methylhex-3-en-2-one has a molecular weight of 238.07 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-iodo-5-methylhex-3-en-2-one is sourced from PubChem (CID 100963485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).