(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene

C13H26O — CID 89110096

IUPAC(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene
SMILESCCOC[C@@H](C)[C@@H](C)[C@H](C)C=C(C)C
InChIInChI=1S/C13H26O/c1-7-14-9-12(5)13(6)11(4)8-10(2)3/h8,11-13H,7,9H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyLYLCXIYNRZVUHA-UPJWGTAASA-N
MW198.35 g/mol
LogP3.90
Rot. Bonds6

About (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene

(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene (PubChem CID 89110096) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene.

Molecular Properties

Compound Name(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene
PubChem CID89110096
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene
SMILESCCOC[C@@H](C)[C@@H](C)[C@H](C)C=C(C)C
InChIInChI=1S/C13H26O/c1-7-14-9-12(5)13(6)11(4)8-10(2)3/h8,11-13H,7,9H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyLYLCXIYNRZVUHA-UPJWGTAASA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene?
The IUPAC name of (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene (CID 89110096) is (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene.
What is the SMILES notation for (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene?
The canonical SMILES for (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene is CCOC[C@@H](C)[C@@H](C)[C@H](C)C=C(C)C.
What is the InChIKey of (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene?
The InChIKey is LYLCXIYNRZVUHA-UPJWGTAASA-N. The full InChI is InChI=1S/C13H26O/c1-7-14-9-12(5)13(6)11(4)8-10(2)3/h8,11-13H,7,9H2,1-6H3/t11-,12-,13+/m1/s1.
What are the key properties of (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene?
(4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene has a molecular weight of 198.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-7-ethoxy-2,4,5,6-tetramethylhept-2-ene is sourced from PubChem (CID 89110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).