1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene

C17H26O — CID 71016656

IUPAC1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene
SMILESC=c1c(C(C)(C)C)cc(=COC)cc1C(C)(C)C
InChIInChI=1S/C17H26O/c1-12-14(16(2,3)4)9-13(11-18-8)10-15(12)17(5,6)7/h9-11H,1H2,2-8H3
InChIKeyXIFWNAZZWFWAAR-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.08
Rot. Bonds1

About 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene

1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene (PubChem CID 71016656) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene
PubChem CID71016656
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene
SMILESC=c1c(C(C)(C)C)cc(=COC)cc1C(C)(C)C
InChIInChI=1S/C17H26O/c1-12-14(16(2,3)4)9-13(11-18-8)10-15(12)17(5,6)7/h9-11H,1H2,2-8H3
InChIKeyXIFWNAZZWFWAAR-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene?
The IUPAC name of 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene (CID 71016656) is 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene.
What is the SMILES notation for 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene?
The canonical SMILES for 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene is C=c1c(C(C)(C)C)cc(=COC)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene?
The InChIKey is XIFWNAZZWFWAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-12-14(16(2,3)4)9-13(11-18-8)10-15(12)17(5,6)7/h9-11H,1H2,2-8H3.
What are the key properties of 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene?
1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene has a molecular weight of 246.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene is sourced from PubChem (CID 71016656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).