(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane

C20H28 — CID 173102404

IUPAC(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane
SMILESC1=CCCC(C2=CCC=CC2C2CCCCCCC2)=C1
InChIInChI=1S/C20H28/c1-2-5-11-17(12-6-3-1)19-15-9-10-16-20(19)18-13-7-4-8-14-18/h4,7,9,13,15-17,19H,1-3,5-6,8,10-12,14H2
InChIKeyIGUSURLGWBCKEM-UHFFFAOYSA-N
MW268.44 g/mol
LogP6.13
Rot. Bonds2

About (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane

(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane (PubChem CID 173102404) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane.

Molecular Properties

Compound Name(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane
PubChem CID173102404
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane
SMILESC1=CCCC(C2=CCC=CC2C2CCCCCCC2)=C1
InChIInChI=1S/C20H28/c1-2-5-11-17(12-6-3-1)19-15-9-10-16-20(19)18-13-7-4-8-14-18/h4,7,9,13,15-17,19H,1-3,5-6,8,10-12,14H2
InChIKeyIGUSURLGWBCKEM-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane?
The IUPAC name of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane (CID 173102404) is (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane.
What is the SMILES notation for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane?
The canonical SMILES for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane is C1=CCCC(C2=CCC=CC2C2CCCCCCC2)=C1.
What is the InChIKey of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane?
The InChIKey is IGUSURLGWBCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-2-5-11-17(12-6-3-1)19-15-9-10-16-20(19)18-13-7-4-8-14-18/h4,7,9,13,15-17,19H,1-3,5-6,8,10-12,14H2.
What are the key properties of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane?
(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane has a molecular weight of 268.44 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,5-dien-1-yl)cyclooctane is sourced from PubChem (CID 173102404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).