3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene

C14H26O — CID 13406612

IUPAC3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene
SMILESC=C=C(C(CC(C)C)OCC)C(C)(C)C
InChIInChI=1S/C14H26O/c1-8-12(14(5,6)7)13(15-9-2)10-11(3)4/h11,13H,1,9-10H2,2-7H3
InChIKeyGDQKBKYRMPDLCD-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.20
Rot. Bonds5

About 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene

3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene (PubChem CID 13406612) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene.

Molecular Properties

Compound Name3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene
PubChem CID13406612
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene
SMILESC=C=C(C(CC(C)C)OCC)C(C)(C)C
InChIInChI=1S/C14H26O/c1-8-12(14(5,6)7)13(15-9-2)10-11(3)4/h11,13H,1,9-10H2,2-7H3
InChIKeyGDQKBKYRMPDLCD-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene?
The IUPAC name of 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene (CID 13406612) is 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene.
What is the SMILES notation for 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene?
The canonical SMILES for 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene is C=C=C(C(CC(C)C)OCC)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene?
The InChIKey is GDQKBKYRMPDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-8-12(14(5,6)7)13(15-9-2)10-11(3)4/h11,13H,1,9-10H2,2-7H3.
What are the key properties of 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene?
3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene has a molecular weight of 210.36 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-ethoxy-6-methylhepta-1,2-diene is sourced from PubChem (CID 13406612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).