2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C14H21I — CID 10935981

IUPAC2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/I)C(C)(C)CCC1
InChIInChI=1S/C14H21I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyYKROYZYTRFFKSA-ZDVGBALWSA-N
MW316.23 g/mol
LogP5.41
Rot. Bonds2

About 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 10935981) has the molecular formula C14H21I and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID10935981
Molecular FormulaC14H21I
Molecular Weight316.23 g/mol
Exact Mass316.07
IUPAC Name2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/I)C(C)(C)CCC1
InChIInChI=1S/C14H21I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+,11-10+
InChIKeyYKROYZYTRFFKSA-ZDVGBALWSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.41
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-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 10935981) is 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C/I)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is YKROYZYTRFFKSA-ZDVGBALWSA-N. The full InChI is InChI=1S/C14H21I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+,11-10+.
What are the key properties of 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 316.23 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-iodo-3-methylbuta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 10935981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).