(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene

C20H40O2 — CID 58403511

IUPAC(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene
SMILESCC(C)(C)/C=C/C(OC(C)(C)C)C(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O2/c1-17(2,3)14-13-15(21-19(7,8)9)16(18(4,5)6)22-20(10,11)12/h13-16H,1-12H3/b14-13+
InChIKeySPYZAKRSIKFZJG-BUHFOSPRSA-N
MW312.54 g/mol
LogP6.00
Rot. Bonds4

About (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene

(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene (PubChem CID 58403511) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene.

Molecular Properties

Compound Name(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene
PubChem CID58403511
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene
SMILESCC(C)(C)/C=C/C(OC(C)(C)C)C(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O2/c1-17(2,3)14-13-15(21-19(7,8)9)16(18(4,5)6)22-20(10,11)12/h13-16H,1-12H3/b14-13+
InChIKeySPYZAKRSIKFZJG-BUHFOSPRSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2,2,7,7-tetramethyl-5,6-bis[(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)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene?
The IUPAC name of (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene (CID 58403511) is (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene.
What is the SMILES notation for (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene?
The canonical SMILES for (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene is CC(C)(C)/C=C/C(OC(C)(C)C)C(OC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene?
The InChIKey is SPYZAKRSIKFZJG-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H40O2/c1-17(2,3)14-13-15(21-19(7,8)9)16(18(4,5)6)22-20(10,11)12/h13-16H,1-12H3/b14-13+.
What are the key properties of (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene?
(E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene has a molecular weight of 312.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,7,7-tetramethyl-5,6-bis[(2-methylpropan-2-yl)oxy]oct-3-ene is sourced from PubChem (CID 58403511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).