(E)-3-iodohept-3-en-2-one

C7H11IO — CID 101368269

IUPAC(E)-3-iodohept-3-en-2-one
SMILESCCC/C=C(/I)C(C)=O
InChIInChI=1S/C7H11IO/c1-3-4-5-7(8)6(2)9/h5H,3-4H2,1-2H3/b7-5+
InChIKeyVWRJCTLFKLIICF-FNORWQNLSA-N
MW238.07 g/mol
LogP2.69
Rot. Bonds3

About (E)-3-iodohept-3-en-2-one

(E)-3-iodohept-3-en-2-one (PubChem CID 101368269) has the molecular formula C7H11IO and a molecular weight of 238.07 g/mol. Its IUPAC name is (E)-3-iodohept-3-en-2-one.

Molecular Properties

Compound Name(E)-3-iodohept-3-en-2-one
PubChem CID101368269
Molecular FormulaC7H11IO
Molecular Weight238.07 g/mol
Exact Mass237.99
IUPAC Name(E)-3-iodohept-3-en-2-one
SMILESCCC/C=C(/I)C(C)=O
InChIInChI=1S/C7H11IO/c1-3-4-5-7(8)6(2)9/h5H,3-4H2,1-2H3/b7-5+
InChIKeyVWRJCTLFKLIICF-FNORWQNLSA-N
XLogP2.69
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 ≤ 52.69
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

methyl (E)-2-acetylhex-2-enoate
CID 12838651
3-propylhept-3-en-2-one
CID 537652
1-iodopent-1-en-1-ol
CID 154405328
(E)-3-tert-butylhept-3-en-2-one
CID 121216608
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
(2Z)-2-butylidene-3-propan-2-ylidenebutanedioic acid
CID 13310370
2-methylhex-2-enamide;hydrochloride
CID 141109029
methyl (E)-2-methylhex-2-enoate
CID 5364816
(Z)-2-aminohex-2-enamide
CID 55284106
(E)-2-chlorohex-2-ene
CID 19796923
methyl (E)-2-hydroxy-3-methylhept-3-enoate
CID 22150999
(Z)-3-(2-trimethylsilylethyl)hept-3-en-2-one
CID 11298818

Frequently Asked Questions

What is the IUPAC name of (E)-3-iodohept-3-en-2-one?
The IUPAC name of (E)-3-iodohept-3-en-2-one (CID 101368269) is (E)-3-iodohept-3-en-2-one.
What is the SMILES notation for (E)-3-iodohept-3-en-2-one?
The canonical SMILES for (E)-3-iodohept-3-en-2-one is CCC/C=C(/I)C(C)=O.
What is the InChIKey of (E)-3-iodohept-3-en-2-one?
The InChIKey is VWRJCTLFKLIICF-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11IO/c1-3-4-5-7(8)6(2)9/h5H,3-4H2,1-2H3/b7-5+.
What are the key properties of (E)-3-iodohept-3-en-2-one?
(E)-3-iodohept-3-en-2-one has a molecular weight of 238.07 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-iodohept-3-en-2-one is sourced from PubChem (CID 101368269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).