(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene

C15H30O — CID 89109444

IUPAC(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene
SMILESCC(C)(C)/C=C/CCC(C)(C)OC(C)(C)C
InChIInChI=1S/C15H30O/c1-13(2,3)11-9-10-12-15(7,8)16-14(4,5)6/h9,11H,10,12H2,1-8H3/b11-9+
InChIKeyIEDHFLLADTZNQU-PKNBQFBNSA-N
MW226.40 g/mol
LogP4.96
Rot. Bonds4

About (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene

(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene (PubChem CID 89109444) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene.

Molecular Properties

Compound Name(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene
PubChem CID89109444
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene
SMILESCC(C)(C)/C=C/CCC(C)(C)OC(C)(C)C
InChIInChI=1S/C15H30O/c1-13(2,3)11-9-10-12-15(7,8)16-14(4,5)6/h9,11H,10,12H2,1-8H3/b11-9+
InChIKeyIEDHFLLADTZNQU-PKNBQFBNSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene?
The IUPAC name of (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene (CID 89109444) is (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene.
What is the SMILES notation for (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene?
The canonical SMILES for (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene is CC(C)(C)/C=C/CCC(C)(C)OC(C)(C)C.
What is the InChIKey of (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene?
The InChIKey is IEDHFLLADTZNQU-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H30O/c1-13(2,3)11-9-10-12-15(7,8)16-14(4,5)6/h9,11H,10,12H2,1-8H3/b11-9+.
What are the key properties of (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene?
(E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene has a molecular weight of 226.40 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,7-trimethyl-7-[(2-methylpropan-2-yl)oxy]oct-3-ene is sourced from PubChem (CID 89109444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).