(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene

C15H24I2O2 — CID 160611490

IUPAC(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene
SMILESCC(=O)[C@@H](O)C/C=C(/C)I.CC(C)=CC/C=C(/C)I
InChIInChI=1S/C8H13I.C7H11IO2/c1-7(2)5-4-6-8(3)9;1-5(8)3-4-7(10)6(2)9/h5-6H,4H2,1-3H3;3,7,10H,4H2,1-2H3/b8-6-;5-3-/t;7-/m.0/s1
InChIKeyRFNTXMOCDBAOSQ-GKDBLCCFSA-N
MW490.16 g/mol
LogP5.35
Rot. Bonds5

About (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene

(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene (PubChem CID 160611490) has the molecular formula C15H24I2O2 and a molecular weight of 490.16 g/mol. Its IUPAC name is (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene.

Molecular Properties

Compound Name(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene
PubChem CID160611490
Molecular FormulaC15H24I2O2
Molecular Weight490.16 g/mol
Exact Mass489.99
IUPAC Name(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene
SMILESCC(=O)[C@@H](O)C/C=C(/C)I.CC(C)=CC/C=C(/C)I
InChIInChI=1S/C8H13I.C7H11IO2/c1-7(2)5-4-6-8(3)9;1-5(8)3-4-7(10)6(2)9/h5-6H,4H2,1-3H3;3,7,10H,4H2,1-2H3/b8-6-;5-3-/t;7-/m.0/s1
InChIKeyRFNTXMOCDBAOSQ-GKDBLCCFSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.16
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 160955603
2-iodo-6-methylhepta-2,5-diene
CID 71330256
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
CID 102584112
(Z,2S)-2-hydroxy-5-iodo-N-methoxy-N-methylhex-4-enamide
CID 59990586
(2S,3E)-3,7-dimethylocta-3,6-diene-1,2-diol
CID 11789646
(3S)-2,6-dimethylhepta-1,5-dien-3-ol
CID 12774566
(2S,3Z)-3,7-dimethylocta-3,6-dien-2-ol
CID 90477861
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol
CID 88527000
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(2E)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 22323960

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene?
The IUPAC name of (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene (CID 160611490) is (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene.
What is the SMILES notation for (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene?
The canonical SMILES for (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene is CC(=O)[C@@H](O)C/C=C(/C)I.CC(C)=CC/C=C(/C)I.
What is the InChIKey of (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene?
The InChIKey is RFNTXMOCDBAOSQ-GKDBLCCFSA-N. The full InChI is InChI=1S/C8H13I.C7H11IO2/c1-7(2)5-4-6-8(3)9;1-5(8)3-4-7(10)6(2)9/h5-6H,4H2,1-3H3;3,7,10H,4H2,1-2H3/b8-6-;5-3-/t;7-/m.0/s1.
What are the key properties of (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene?
(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene has a molecular weight of 490.16 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene is sourced from PubChem (CID 160611490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).