14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene

C28H40 — CID 142112480

IUPAC14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene
SMILESCCC1C=CCC2CCC3C4C=CC(C4)C3CCC3C4C=CC(C4)C3CCC12
InChIInChI=1S/C28H40/c1-2-18-4-3-5-19-10-11-25-20-6-7-22(16-20)27(25)14-15-28-23-9-8-21(17-23)26(28)13-12-24(18)19/h3-4,6-9,18-28H,2,5,10-17H2,1H3
InChIKeyPWGDRWYAZRALJG-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.44
Rot. Bonds1

About 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene

14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene (PubChem CID 142112480) has the molecular formula C28H40 and a molecular weight of 376.63 g/mol. Its IUPAC name is 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene.

Molecular Properties

Compound Name14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene
PubChem CID142112480
Molecular FormulaC28H40
Molecular Weight376.63 g/mol
Exact Mass376.31
IUPAC Name14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene
SMILESCCC1C=CCC2CCC3C4C=CC(C4)C3CCC3C4C=CC(C4)C3CCC12
InChIInChI=1S/C28H40/c1-2-18-4-3-5-19-10-11-25-20-6-7-22(16-20)27(25)14-15-28-23-9-8-21(17-23)26(28)13-12-24(18)19/h3-4,6-9,18-28H,2,5,10-17H2,1H3
InChIKeyPWGDRWYAZRALJG-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.44
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 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene?
The IUPAC name of 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene (CID 142112480) is 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene.
What is the SMILES notation for 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene?
The canonical SMILES for 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene is CCC1C=CCC2CCC3C4C=CC(C4)C3CCC3C4C=CC(C4)C3CCC12.
What is the InChIKey of 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene?
The InChIKey is PWGDRWYAZRALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40/c1-2-18-4-3-5-19-10-11-25-20-6-7-22(16-20)27(25)14-15-28-23-9-8-21(17-23)26(28)13-12-24(18)19/h3-4,6-9,18-28H,2,5,10-17H2,1H3.
What are the key properties of 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene?
14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene has a molecular weight of 376.63 g/mol, XLogP of 7.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethylhexacyclo[20.2.1.16,9.02,21.05,10.013,18]hexacosa-7,15,23-triene is sourced from PubChem (CID 142112480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).