1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene

C14H22O2 — CID 23195086

IUPAC1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene
SMILESC=C1CC(C(C)(C)C)=CC=C1C(OC)OC
InChIInChI=1S/C14H22O2/c1-10-9-11(14(2,3)4)7-8-12(10)13(15-5)16-6/h7-8,13H,1,9H2,2-6H3
InChIKeyFEQBDIWYVYVIQE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds3

About 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene

1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene (PubChem CID 23195086) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene
PubChem CID23195086
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene
SMILESC=C1CC(C(C)(C)C)=CC=C1C(OC)OC
InChIInChI=1S/C14H22O2/c1-10-9-11(14(2,3)4)7-8-12(10)13(15-5)16-6/h7-8,13H,1,9H2,2-6H3
InChIKeyFEQBDIWYVYVIQE-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene (CID 23195086) is 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene is C=C1CC(C(C)(C)C)=CC=C1C(OC)OC.
What is the InChIKey of 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene?
The InChIKey is FEQBDIWYVYVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-9-11(14(2,3)4)7-8-12(10)13(15-5)16-6/h7-8,13H,1,9H2,2-6H3.
What are the key properties of 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene?
1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene has a molecular weight of 222.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(dimethoxymethyl)-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 23195086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).