(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one

C12H22O2 — CID 102142956

IUPAC(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
SMILESC=CCC(=O)[C@H](C)[C@H](OC)[C@@H](C)CC
InChIInChI=1S/C12H22O2/c1-6-8-11(13)10(4)12(14-5)9(3)7-2/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12+/m0/s1
InChIKeyOFIRQVRBRJYCNG-JBLDHEPKSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one

(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one (PubChem CID 102142956) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one.

Molecular Properties

Compound Name(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
PubChem CID102142956
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one
SMILESC=CCC(=O)[C@H](C)[C@H](OC)[C@@H](C)CC
InChIInChI=1S/C12H22O2/c1-6-8-11(13)10(4)12(14-5)9(3)7-2/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12+/m0/s1
InChIKeyOFIRQVRBRJYCNG-JBLDHEPKSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
(1S)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
CID 25208181
(4R,8S)-8-hydroxy-4-methylundec-1-en-6-one
CID 44477943
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
(1R)-1-hydroxy-1-[(1R,2R)-2-methylcyclopropyl]hex-5-en-3-one
CID 145945168
(3R,4S)-4-hydroxy-3-prop-2-enylnon-8-en-2-one
CID 58606488
(5R,6S)-5-methoxy-2,2,6-trimethyl-3-oxonon-8-enal
CID 59076121
1-[(2S)-2-[(2R,3R)-3-methylpent-4-en-2-yl]oxiran-2-yl]propan-2-one
CID 59552193
(3S,4R)-4-hydroxy-3-methyloct-7-en-2-one
CID 59923952
(4R)-5-methoxy-2,2,4,6,6-pentamethyl-3-oxonon-8-enal
CID 59990587
(4R,5S,6S)-5-methoxy-2,2,4,6-tetramethyl-3-oxonon-8-enal
CID 60066593
3-(pent-4-en-1-yl)tetrahydro-4H-pyran-4-one
CID 66579569

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one?
The IUPAC name of (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one (CID 102142956) is (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one.
What is the SMILES notation for (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one?
The canonical SMILES for (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one is C=CCC(=O)[C@H](C)[C@H](OC)[C@@H](C)CC.
What is the InChIKey of (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one?
The InChIKey is OFIRQVRBRJYCNG-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-11(13)10(4)12(14-5)9(3)7-2/h6,9-10,12H,1,7-8H2,2-5H3/t9-,10-,12+/m0/s1.
What are the key properties of (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one?
(5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-6-methoxy-5,7-dimethylnon-1-en-4-one is sourced from PubChem (CID 102142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).