(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one

C12H22O3 — CID 10465840

IUPAC(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
SMILESCO[C@H](/C=C/[C@@H](C)O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-9(13)6-7-10(15-5)8-11(14)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6+/t9-,10-/m1/s1
InChIKeyHJOJBRBFSMXTRD-UHHSMLKOSA-N
MW214.30 g/mol
LogP1.94
Rot. Bonds5

About (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one

(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one (PubChem CID 10465840) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one.

Molecular Properties

Compound Name(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
PubChem CID10465840
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
SMILESCO[C@H](/C=C/[C@@H](C)O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-9(13)6-7-10(15-5)8-11(14)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6+/t9-,10-/m1/s1
InChIKeyHJOJBRBFSMXTRD-UHHSMLKOSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10038260
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10399064
methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
CID 162415719
3,6,6-trimethylheptane-2,5-dione
CID 58992313
(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 130038234
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491

Frequently Asked Questions

What is the IUPAC name of (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one?
The IUPAC name of (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one (CID 10465840) is (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one.
What is the SMILES notation for (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one?
The canonical SMILES for (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one is CO[C@H](/C=C/[C@@H](C)O)CC(=O)C(C)(C)C.
What is the InChIKey of (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one?
The InChIKey is HJOJBRBFSMXTRD-UHHSMLKOSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(13)6-7-10(15-5)8-11(14)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6+/t9-,10-/m1/s1.
What are the key properties of (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one?
(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one has a molecular weight of 214.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one is sourced from PubChem (CID 10465840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).