(E,7R)-6,7-dihydroxynon-3-en-2-one

C9H16O3 — CID 101400347

IUPAC(E,7R)-6,7-dihydroxynon-3-en-2-one
SMILESCC[C@@H](O)C(O)C/C=C/C(C)=O
InChIInChI=1S/C9H16O3/c1-3-8(11)9(12)6-4-5-7(2)10/h4-5,8-9,11-12H,3,6H2,1-2H3/b5-4+/t8-,9?/m1/s1
InChIKeyJIPLPTCTYFGSDW-ILYPZQQVSA-N
MW172.22 g/mol
LogP0.65
Rot. Bonds5

About (E,7R)-6,7-dihydroxynon-3-en-2-one

(E,7R)-6,7-dihydroxynon-3-en-2-one (PubChem CID 101400347) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E,7R)-6,7-dihydroxynon-3-en-2-one.

Molecular Properties

Compound Name(E,7R)-6,7-dihydroxynon-3-en-2-one
PubChem CID101400347
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E,7R)-6,7-dihydroxynon-3-en-2-one
SMILESCC[C@@H](O)C(O)C/C=C/C(C)=O
InChIInChI=1S/C9H16O3/c1-3-8(11)9(12)6-4-5-7(2)10/h4-5,8-9,11-12H,3,6H2,1-2H3/b5-4+/t8-,9?/m1/s1
InChIKeyJIPLPTCTYFGSDW-ILYPZQQVSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91384953
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CID 21022275
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
6,7-dihydroxy-7-phenylhept-3-en-2-one
CID 142690833
6-ethylsulfonylhept-3-en-2-one
CID 57104895
(E)-6-ethylsulfonylhept-3-en-2-one
CID 23183288
6,8-dimethylnon-3-en-2-one
CID 54414003
(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
CID 35026900
5-hydroxyhept-3-en-2-one
CID 74046190
6-methylsulfonylhept-3-en-2-one
CID 57311743
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245

Frequently Asked Questions

What is the IUPAC name of (E,7R)-6,7-dihydroxynon-3-en-2-one?
The IUPAC name of (E,7R)-6,7-dihydroxynon-3-en-2-one (CID 101400347) is (E,7R)-6,7-dihydroxynon-3-en-2-one.
What is the SMILES notation for (E,7R)-6,7-dihydroxynon-3-en-2-one?
The canonical SMILES for (E,7R)-6,7-dihydroxynon-3-en-2-one is CC[C@@H](O)C(O)C/C=C/C(C)=O.
What is the InChIKey of (E,7R)-6,7-dihydroxynon-3-en-2-one?
The InChIKey is JIPLPTCTYFGSDW-ILYPZQQVSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(11)9(12)6-4-5-7(2)10/h4-5,8-9,11-12H,3,6H2,1-2H3/b5-4+/t8-,9?/m1/s1.
What are the key properties of (E,7R)-6,7-dihydroxynon-3-en-2-one?
(E,7R)-6,7-dihydroxynon-3-en-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-6,7-dihydroxynon-3-en-2-one is sourced from PubChem (CID 101400347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).