(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one

C11H20O2 — CID 134969824

IUPAC(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one
SMILESCCC(=O)/C=C/[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-10(12)7-6-9(4)11(13)8(2)3/h6-9,11,13H,5H2,1-4H3/b7-6+/t9-,11+/m0/s1
InChIKeyILGFSISNGJIQFS-DLJWJUBYSA-N
MW184.28 g/mol
LogP2.17
Rot. Bonds5

About (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one

(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one (PubChem CID 134969824) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one.

Molecular Properties

Compound Name(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one
PubChem CID134969824
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one
SMILESCCC(=O)/C=C/[C@H](C)[C@H](O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-10(12)7-6-9(4)11(13)8(2)3/h6-9,11,13H,5H2,1-4H3/b7-6+/t9-,11+/m0/s1
InChIKeyILGFSISNGJIQFS-DLJWJUBYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

Mitibetaimol A
CID 139584287
(4E,6S,8E,10E,12S,13S,14E)-13-hydroxy-6,10,12,14-tetramethylhexadeca-4,8,10,14-tetraen-3-one
CID 168290879
Pestalpolyol B
CID 139585243
Pestalpolyol H
CID 139588663
(3E,5Z,8S,10E)-8-hydroxytrideca-3,5,10,12-tetraen-2-one
CID 156582495
(4E,6E,8S,9S)-9-hydroxy-8-methylundeca-4,6-dien-3-one
CID 162925209
4,6-Dimethyl-7-hydroxy-4-nonen-3-one
CID 74068216
(e)-5-Hydroxy-6-methylhept-2-enal
CID 87291038
5-Hydroxy-6-methylhept-2-enal
CID 91355172
(E,5S)-5-hydroxy-6-methylhept-2-en-4-one
CID 11969830
8-hydroxy-3E,5E,10E,12-tridecatetraen-2-one
CID 171119152
5-Hydroxy-6,6-dimethyl-2-hepten-4-one
CID 6375140

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one?
The IUPAC name of (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one (CID 134969824) is (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one.
What is the SMILES notation for (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one?
The canonical SMILES for (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one is CCC(=O)/C=C/[C@H](C)[C@H](O)C(C)C.
What is the InChIKey of (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one?
The InChIKey is ILGFSISNGJIQFS-DLJWJUBYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-10(12)7-6-9(4)11(13)8(2)3/h6-9,11,13H,5H2,1-4H3/b7-6+/t9-,11+/m0/s1.
What are the key properties of (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one?
(E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-7-hydroxy-6,8-dimethylnon-4-en-3-one is sourced from PubChem (CID 134969824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).