1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene

C12H13I — CID 122229910

IUPAC1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene
SMILESC=CC[C@H](C=C)c1ccc(I)cc1
InChIInChI=1S/C12H13I/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1
InChIKeySBCDLBQLNVGDMF-JTQLQIEISA-N
MW284.14 g/mol
LogP4.14
Rot. Bonds4

About 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene

1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene (PubChem CID 122229910) has the molecular formula C12H13I and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene.

Molecular Properties

Compound Name1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene
PubChem CID122229910
Molecular FormulaC12H13I
Molecular Weight284.14 g/mol
Exact Mass284.01
IUPAC Name1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene
SMILESC=CC[C@H](C=C)c1ccc(I)cc1
InChIInChI=1S/C12H13I/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1
InChIKeySBCDLBQLNVGDMF-JTQLQIEISA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene?
The IUPAC name of 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene (CID 122229910) is 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene.
What is the SMILES notation for 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene?
The canonical SMILES for 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene is C=CC[C@H](C=C)c1ccc(I)cc1.
What is the InChIKey of 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene?
The InChIKey is SBCDLBQLNVGDMF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13I/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1.
What are the key properties of 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene?
1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene has a molecular weight of 284.14 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene is sourced from PubChem (CID 122229910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).