(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one

C11H20O2 — CID 11513879

IUPAC(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one
SMILESC/C=C/C(=O)[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-9(12)8(2)10(13)11(3,4)5/h6-8,10,13H,1-5H3/b7-6+/t8-,10+/m1/s1
InChIKeyNZHQTZAMFVOAOH-JNQSDMCQSA-N
MW184.28 g/mol
LogP2.17
Rot. Bonds3

About (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one

(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one (PubChem CID 11513879) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one.

Molecular Properties

Compound Name(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one
PubChem CID11513879
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one
SMILESC/C=C/C(=O)[C@@H](C)[C@H](O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-9(12)8(2)10(13)11(3,4)5/h6-8,10,13H,1-5H3/b7-6+/t8-,10+/m1/s1
InChIKeyNZHQTZAMFVOAOH-JNQSDMCQSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one?
The IUPAC name of (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one (CID 11513879) is (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one.
What is the SMILES notation for (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one?
The canonical SMILES for (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one is C/C=C/C(=O)[C@@H](C)[C@H](O)C(C)(C)C.
What is the InChIKey of (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one?
The InChIKey is NZHQTZAMFVOAOH-JNQSDMCQSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-7-9(12)8(2)10(13)11(3,4)5/h6-8,10,13H,1-5H3/b7-6+/t8-,10+/m1/s1.
What are the key properties of (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one?
(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one has a molecular weight of 184.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one is sourced from PubChem (CID 11513879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).