2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene

C20H25I — CID 89170656

IUPAC2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene
SMILESC=C/C(=C\C=C/C)C(C)/C=C(\C=C(/C)I)C1=CCCC=C1
InChIInChI=1S/C20H25I/c1-5-7-11-18(6-2)16(3)14-20(15-17(4)21)19-12-9-8-10-13-19/h5-7,9,11-16H,2,8,10H2,1,3-4H3/b7-5-,17-15+,18-11+,20-14+
InChIKeyQBLFCWFNPIYMCH-LYSAUUHMSA-N
MW392.32 g/mol
LogP6.85
Rot. Bonds6

About 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene

2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene (PubChem CID 89170656) has the molecular formula C20H25I and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene
PubChem CID89170656
Molecular FormulaC20H25I
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene
SMILESC=C/C(=C\C=C/C)C(C)/C=C(\C=C(/C)I)C1=CCCC=C1
InChIInChI=1S/C20H25I/c1-5-7-11-18(6-2)16(3)14-20(15-17(4)21)19-12-9-8-10-13-19/h5-7,9,11-16H,2,8,10H2,1,3-4H3/b7-5-,17-15+,18-11+,20-14+
InChIKeyQBLFCWFNPIYMCH-LYSAUUHMSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene (CID 89170656) is 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene is C=C/C(=C\C=C/C)C(C)/C=C(\C=C(/C)I)C1=CCCC=C1.
What is the InChIKey of 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene?
The InChIKey is QBLFCWFNPIYMCH-LYSAUUHMSA-N. The full InChI is InChI=1S/C20H25I/c1-5-7-11-18(6-2)16(3)14-20(15-17(4)21)19-12-9-8-10-13-19/h5-7,9,11-16H,2,8,10H2,1,3-4H3/b7-5-,17-15+,18-11+,20-14+.
What are the key properties of 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene?
2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene has a molecular weight of 392.32 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,7E,9Z)-7-ethenyl-2-iodo-6-methylundeca-2,4,7,9-tetraen-4-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 89170656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).