8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne

C20H20 — CID 140802813

IUPAC8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
SMILESCC(C)(C)c1cccc2c1CCc1ccccc1C#C2
InChIInChI=1S/C20H20/c1-20(2,3)19-10-6-9-17-12-11-15-7-4-5-8-16(15)13-14-18(17)19/h4-10H,13-14H2,1-3H3
InChIKeySBIDAQOVUFYNRZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.48
Rot. Bonds

About 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne

8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne (PubChem CID 140802813) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne.

Molecular Properties

Compound Name8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
PubChem CID140802813
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
SMILESCC(C)(C)c1cccc2c1CCc1ccccc1C#C2
InChIInChI=1S/C20H20/c1-20(2,3)19-10-6-9-17-12-11-15-7-4-5-8-16(15)13-14-18(17)19/h4-10H,13-14H2,1-3H3
InChIKeySBIDAQOVUFYNRZ-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The IUPAC name of 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne (CID 140802813) is 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne.
What is the SMILES notation for 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The canonical SMILES for 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne is CC(C)(C)c1cccc2c1CCc1ccccc1C#C2.
What is the InChIKey of 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
The InChIKey is SBIDAQOVUFYNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-20(2,3)19-10-6-9-17-12-11-15-7-4-5-8-16(15)13-14-18(17)19/h4-10H,13-14H2,1-3H3.
What are the key properties of 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne?
8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne has a molecular weight of 260.38 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne is sourced from PubChem (CID 140802813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).