3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene

C14H15I — CID 163543681

IUPAC3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCC1(C)C=CC=C(C2=CC=CI=C2)C=C1
InChIInChI=1S/C14H15I/c1-14(2)8-3-5-12(7-9-14)13-6-4-10-15-11-13/h3-11H,1-2H3
InChIKeyFDEZKVBNECTSSZ-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.29
Rot. Bonds1

About 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene

3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene (PubChem CID 163543681) has the molecular formula C14H15I and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene
PubChem CID163543681
Molecular FormulaC14H15I
Molecular Weight310.18 g/mol
Exact Mass310.02
IUPAC Name3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCC1(C)C=CC=C(C2=CC=CI=C2)C=C1
InChIInChI=1S/C14H15I/c1-14(2)8-3-5-12(7-9-14)13-6-4-10-15-11-13/h3-11H,1-2H3
InChIKeyFDEZKVBNECTSSZ-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170198624
7,7-dimethyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 178082899
CID 159015960
CID 159015960
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4,6-diphenylpyridine
CID 138481846
9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene
CID 144703404
N,N-diethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-carboxamide
CID 123661036
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
CID 146552983
methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
CID 143834378

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene?
The IUPAC name of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene (CID 163543681) is 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene.
What is the SMILES notation for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene?
The canonical SMILES for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene is CC1(C)C=CC=C(C2=CC=CI=C2)C=C1.
What is the InChIKey of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene?
The InChIKey is FDEZKVBNECTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I/c1-14(2)8-3-5-12(7-9-14)13-6-4-10-15-11-13/h3-11H,1-2H3.
What are the key properties of 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene?
3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene has a molecular weight of 310.18 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene is sourced from PubChem (CID 163543681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).