(E,8S)-8-hydroxy-3-methylnon-2-en-4-one

C10H18O2 — CID 163001732

IUPAC(E,8S)-8-hydroxy-3-methylnon-2-en-4-one
SMILESC/C=C(\C)C(=O)CCC[C@H](C)O
InChIInChI=1S/C10H18O2/c1-4-8(2)10(12)7-5-6-9(3)11/h4,9,11H,5-7H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyTYDFAQBVUJWLCN-SGDMMICCSA-N
MW170.25 g/mol
LogP2.07
Rot. Bonds5

About (E,8S)-8-hydroxy-3-methylnon-2-en-4-one

(E,8S)-8-hydroxy-3-methylnon-2-en-4-one (PubChem CID 163001732) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E,8S)-8-hydroxy-3-methylnon-2-en-4-one.

Molecular Properties

Compound Name(E,8S)-8-hydroxy-3-methylnon-2-en-4-one
PubChem CID163001732
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E,8S)-8-hydroxy-3-methylnon-2-en-4-one
SMILESC/C=C(\C)C(=O)CCC[C@H](C)O
InChIInChI=1S/C10H18O2/c1-4-8(2)10(12)7-5-6-9(3)11/h4,9,11H,5-7H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyTYDFAQBVUJWLCN-SGDMMICCSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.07
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,8S)-8-hydroxy-3-methylnon-2-en-4-one?
The IUPAC name of (E,8S)-8-hydroxy-3-methylnon-2-en-4-one (CID 163001732) is (E,8S)-8-hydroxy-3-methylnon-2-en-4-one.
What is the SMILES notation for (E,8S)-8-hydroxy-3-methylnon-2-en-4-one?
The canonical SMILES for (E,8S)-8-hydroxy-3-methylnon-2-en-4-one is C/C=C(\C)C(=O)CCC[C@H](C)O.
What is the InChIKey of (E,8S)-8-hydroxy-3-methylnon-2-en-4-one?
The InChIKey is TYDFAQBVUJWLCN-SGDMMICCSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-8(2)10(12)7-5-6-9(3)11/h4,9,11H,5-7H2,1-3H3/b8-4+/t9-/m0/s1.
What are the key properties of (E,8S)-8-hydroxy-3-methylnon-2-en-4-one?
(E,8S)-8-hydroxy-3-methylnon-2-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S)-8-hydroxy-3-methylnon-2-en-4-one is sourced from PubChem (CID 163001732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).