1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene

C29H46 — CID 91580734

IUPAC1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
SMILESCCC1C=C(C2CCCCC2)C(C)=C(C2CCCCC2)C(C)=C1C1CCCCC1
InChIInChI=1S/C29H46/c1-4-23-20-27(24-14-8-5-9-15-24)21(2)28(25-16-10-6-11-17-25)22(3)29(23)26-18-12-7-13-19-26/h20,23-26H,4-19H2,1-3H3
InChIKeyJXDKTEPOZJIVLU-UHFFFAOYSA-N
MW394.69 g/mol
LogP9.33
Rot. Bonds4

About 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene

1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene (PubChem CID 91580734) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
PubChem CID91580734
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene
SMILESCCC1C=C(C2CCCCC2)C(C)=C(C2CCCCC2)C(C)=C1C1CCCCC1
InChIInChI=1S/C29H46/c1-4-23-20-27(24-14-8-5-9-15-24)21(2)28(25-16-10-6-11-17-25)22(3)29(23)26-18-12-7-13-19-26/h20,23-26H,4-19H2,1-3H3
InChIKeyJXDKTEPOZJIVLU-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene (CID 91580734) is 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene is CCC1C=C(C2CCCCC2)C(C)=C(C2CCCCC2)C(C)=C1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
The InChIKey is JXDKTEPOZJIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46/c1-4-23-20-27(24-14-8-5-9-15-24)21(2)28(25-16-10-6-11-17-25)22(3)29(23)26-18-12-7-13-19-26/h20,23-26H,4-19H2,1-3H3.
What are the key properties of 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene?
1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene has a molecular weight of 394.69 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-7-ethyl-2,4-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91580734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).