1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene

C20H27I — CID 89170541

IUPAC1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene
SMILESC=CC(C/C=C\C)c1cc(I)cc(/C(=C/CC)CCC)c1
InChIInChI=1S/C20H27I/c1-5-9-12-16(8-4)18-13-19(15-20(21)14-18)17(10-6-2)11-7-3/h5,8-10,13-16H,4,6-7,11-12H2,1-3H3/b9-5-,17-10+
InChIKeyZQHVCZZWNIIRRG-BTDIOWSQSA-N
MW394.34 g/mol
LogP7.12
Rot. Bonds8

About 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene

1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene (PubChem CID 89170541) has the molecular formula C20H27I and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene.

Molecular Properties

Compound Name1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene
PubChem CID89170541
Molecular FormulaC20H27I
Molecular Weight394.34 g/mol
Exact Mass394.12
IUPAC Name1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene
SMILESC=CC(C/C=C\C)c1cc(I)cc(/C(=C/CC)CCC)c1
InChIInChI=1S/C20H27I/c1-5-9-12-16(8-4)18-13-19(15-20(21)14-18)17(10-6-2)11-7-3/h5,8-10,13-16H,4,6-7,11-12H2,1-3H3/b9-5-,17-10+
InChIKeyZQHVCZZWNIIRRG-BTDIOWSQSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 57.12
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-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene?
The IUPAC name of 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene (CID 89170541) is 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene.
What is the SMILES notation for 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene?
The canonical SMILES for 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene is C=CC(C/C=C\C)c1cc(I)cc(/C(=C/CC)CCC)c1.
What is the InChIKey of 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene?
The InChIKey is ZQHVCZZWNIIRRG-BTDIOWSQSA-N. The full InChI is InChI=1S/C20H27I/c1-5-9-12-16(8-4)18-13-19(15-20(21)14-18)17(10-6-2)11-7-3/h5,8-10,13-16H,4,6-7,11-12H2,1-3H3/b9-5-,17-10+.
What are the key properties of 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene?
1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene has a molecular weight of 394.34 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-hepta-1,5-dien-3-yl]-3-[(E)-hept-3-en-4-yl]-5-iodobenzene is sourced from PubChem (CID 89170541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).