(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene

C13H26 — CID 59026949

IUPAC(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene
SMILESC/C(=C\C(C)(C)C)[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H26/c1-10(9-12(3,4)5)11(2)13(6,7)8/h9,11H,1-8H3/b10-9+/t11-/m1/s1
InChIKeyBOEGKSXBNPDKFT-PBQZMEPESA-N
MW182.35 g/mol
LogP4.66
Rot. Bonds1

About (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene

(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene (PubChem CID 59026949) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene.

Molecular Properties

Compound Name(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene
PubChem CID59026949
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene
SMILESC/C(=C\C(C)(C)C)[C@@H](C)C(C)(C)C
InChIInChI=1S/C13H26/c1-10(9-12(3,4)5)11(2)13(6,7)8/h9,11H,1-8H3/b10-9+/t11-/m1/s1
InChIKeyBOEGKSXBNPDKFT-PBQZMEPESA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene?
The IUPAC name of (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene (CID 59026949) is (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene.
What is the SMILES notation for (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene?
The canonical SMILES for (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene is C/C(=C\C(C)(C)C)[C@@H](C)C(C)(C)C.
What is the InChIKey of (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene?
The InChIKey is BOEGKSXBNPDKFT-PBQZMEPESA-N. The full InChI is InChI=1S/C13H26/c1-10(9-12(3,4)5)11(2)13(6,7)8/h9,11H,1-8H3/b10-9+/t11-/m1/s1.
What are the key properties of (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene?
(E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene has a molecular weight of 182.35 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-2,2,4,5,6,6-hexamethylhept-3-ene is sourced from PubChem (CID 59026949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).