3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C20H30 — CID 58389477

IUPAC3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCCCC(c1ccc2c(c1)CC2)C1CCCCC1
InChIInChI=1S/C20H30/c1-2-3-5-10-20(17-8-6-4-7-9-17)19-14-12-16-11-13-18(16)15-19/h12,14-15,17,20H,2-11,13H2,1H3
InChIKeyACWDJVHBAWIIMI-UHFFFAOYSA-N
MW270.46 g/mol
LogP6.03
Rot. Bonds6

About 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 58389477) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID58389477
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCCCC(c1ccc2c(c1)CC2)C1CCCCC1
InChIInChI=1S/C20H30/c1-2-3-5-10-20(17-8-6-4-7-9-17)19-14-12-16-11-13-18(16)15-19/h12,14-15,17,20H,2-11,13H2,1H3
InChIKeyACWDJVHBAWIIMI-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 58389477) is 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene is CCCCCC(c1ccc2c(c1)CC2)C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is ACWDJVHBAWIIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30/c1-2-3-5-10-20(17-8-6-4-7-9-17)19-14-12-16-11-13-18(16)15-19/h12,14-15,17,20H,2-11,13H2,1H3.
What are the key properties of 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 270.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylhexyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 58389477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).