(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal

C13H24O — CID 134969056

IUPAC(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal
SMILESCC[C@@](C)(/C=C/C(C)(C)C)CCC=O
InChIInChI=1S/C13H24O/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h9-11H,6-8H2,1-5H3/b10-9+/t13-/m1/s1
InChIKeyVYADOHZYGWHKOB-WTNCMQEWSA-N
MW196.33 g/mol
LogP3.98
Rot. Bonds5

About (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal

(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal (PubChem CID 134969056) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal.

Molecular Properties

Compound Name(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal
PubChem CID134969056
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal
SMILESCC[C@@](C)(/C=C/C(C)(C)C)CCC=O
InChIInChI=1S/C13H24O/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h9-11H,6-8H2,1-5H3/b10-9+/t13-/m1/s1
InChIKeyVYADOHZYGWHKOB-WTNCMQEWSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal?
The IUPAC name of (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal (CID 134969056) is (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal.
What is the SMILES notation for (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal?
The canonical SMILES for (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal is CC[C@@](C)(/C=C/C(C)(C)C)CCC=O.
What is the InChIKey of (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal?
The InChIKey is VYADOHZYGWHKOB-WTNCMQEWSA-N. The full InChI is InChI=1S/C13H24O/c1-6-13(5,8-7-11-14)10-9-12(2,3)4/h9-11H,6-8H2,1-5H3/b10-9+/t13-/m1/s1.
What are the key properties of (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal?
(E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal has a molecular weight of 196.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-ethyl-4,7,7-trimethyloct-5-enal is sourced from PubChem (CID 134969056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).