5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine

C25H36I2 — CID 160521373

IUPAC5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine
SMILESC=C=CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1.II
InChIInChI=1S/C25H36.I2/c1-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18(2)20(4)19(3)17-25;1-2/h6,16-17,21-24H,1,7-15H2,2-4H3;
InChIKeyQUHUNVFIVYNQIF-UHFFFAOYSA-N
MW590.37 g/mol
LogP9.19
Rot. Bonds4

About 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine

5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine (PubChem CID 160521373) has the molecular formula C25H36I2 and a molecular weight of 590.37 g/mol. Its IUPAC name is 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine.

Molecular Properties

Compound Name5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine
PubChem CID160521373
Molecular FormulaC25H36I2
Molecular Weight590.37 g/mol
Exact Mass590.09
IUPAC Name5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine
SMILESC=C=CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1.II
InChIInChI=1S/C25H36.I2/c1-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18(2)20(4)19(3)17-25;1-2/h6,16-17,21-24H,1,7-15H2,2-4H3;
InChIKeyQUHUNVFIVYNQIF-UHFFFAOYSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.37
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine?
The IUPAC name of 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine (CID 160521373) is 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine.
What is the SMILES notation for 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine?
The canonical SMILES for 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine is C=C=CCC1CCC(C2CCC(c3cc(C)c(C)c(C)c3)CC2)CC1.II.
What is the InChIKey of 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine?
The InChIKey is QUHUNVFIVYNQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36.I2/c1-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18(2)20(4)19(3)17-25;1-2/h6,16-17,21-24H,1,7-15H2,2-4H3;.
What are the key properties of 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine?
5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine has a molecular weight of 590.37 g/mol, XLogP of 9.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-buta-2,3-dienylcyclohexyl)cyclohexyl]-1,2,3-trimethylbenzene;molecular iodine is sourced from PubChem (CID 160521373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).