6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene

C20H30O2 — CID 87976222

IUPAC6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene
SMILESCCCCOC1(OC2=CCC=C2)CC=C(C)C=C1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-6-7-14-21-20(22-17-10-8-9-11-17)13-12-16(2)15-18(20)19(3,4)5/h8,10-12,15H,6-7,9,13-14H2,1-5H3
InChIKeyBEMIQTQJLIWRIL-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.68
Rot. Bonds6

About 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene

6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene (PubChem CID 87976222) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene
PubChem CID87976222
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene
SMILESCCCCOC1(OC2=CCC=C2)CC=C(C)C=C1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-6-7-14-21-20(22-17-10-8-9-11-17)13-12-16(2)15-18(20)19(3,4)5/h8,10-12,15H,6-7,9,13-14H2,1-5H3
InChIKeyBEMIQTQJLIWRIL-UHFFFAOYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene (CID 87976222) is 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene is CCCCOC1(OC2=CCC=C2)CC=C(C)C=C1C(C)(C)C.
What is the InChIKey of 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene?
The InChIKey is BEMIQTQJLIWRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-7-14-21-20(22-17-10-8-9-11-17)13-12-16(2)15-18(20)19(3,4)5/h8,10-12,15H,6-7,9,13-14H2,1-5H3.
What are the key properties of 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene?
6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene has a molecular weight of 302.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-tert-butyl-6-cyclopenta-1,4-dien-1-yloxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87976222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).