(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene

C16H32O4 — CID 139053749

IUPAC(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene
SMILESCOCO[C@@H](/C=C/[C@@H](OCOC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O4/c1-15(2,3)13(19-11-17-7)9-10-14(16(4,5)6)20-12-18-8/h9-10,13-14H,11-12H2,1-8H3/b10-9+/t13-,14+
InChIKeyTXOFBQAYJZKIRT-BTUFVMOBSA-N
MW288.43 g/mol
LogP3.61
Rot. Bonds8

About (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene

(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene (PubChem CID 139053749) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene.

Molecular Properties

Compound Name(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene
PubChem CID139053749
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene
SMILESCOCO[C@@H](/C=C/[C@@H](OCOC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O4/c1-15(2,3)13(19-11-17-7)9-10-14(16(4,5)6)20-12-18-8/h9-10,13-14H,11-12H2,1-8H3/b10-9+/t13-,14+
InChIKeyTXOFBQAYJZKIRT-BTUFVMOBSA-N
XLogP3.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene?
The IUPAC name of (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene (CID 139053749) is (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene.
What is the SMILES notation for (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene?
The canonical SMILES for (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene is COCO[C@@H](/C=C/[C@@H](OCOC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene?
The InChIKey is TXOFBQAYJZKIRT-BTUFVMOBSA-N. The full InChI is InChI=1S/C16H32O4/c1-15(2,3)13(19-11-17-7)9-10-14(16(4,5)6)20-12-18-8/h9-10,13-14H,11-12H2,1-8H3/b10-9+/t13-,14+.
What are the key properties of (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene?
(E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene has a molecular weight of 288.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R)-3,6-bis(methoxymethoxy)-2,2,7,7-tetramethyloct-4-ene is sourced from PubChem (CID 139053749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).