(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal

C13H22O3 — CID 24881622

IUPAC(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal
SMILESCC#C[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC
InChIInChI=1S/C13H22O3/c1-6-7-11(3)13(16-5)12(15-4)8-10(2)9-14/h9-13H,8H2,1-5H3/t10?,11-,12-,13+/m0/s1
InChIKeyRXVAZLRMRAJARL-FOIKRFTLSA-N
MW226.32 g/mol
LogP1.90
Rot. Bonds7

About (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal

(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal (PubChem CID 24881622) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal.

Molecular Properties

Compound Name(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal
PubChem CID24881622
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal
SMILESCC#C[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC
InChIInChI=1S/C13H22O3/c1-6-7-11(3)13(16-5)12(15-4)8-10(2)9-14/h9-13H,8H2,1-5H3/t10?,11-,12-,13+/m0/s1
InChIKeyRXVAZLRMRAJARL-FOIKRFTLSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 134974746
3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 74323439
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
3-methoxy-2-(2-methylpropyl)heptanal
CID 174714500
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
2,4,5-trimethylhexanal
CID 21437617
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
CID 10821998
2-methyl-4-(methylamino)pentanal
CID 89006106
4,5,6-trimethyloct-2-yne
CID 22223926
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
2-methyl-4,4-dipropoxybutanal
CID 163758493

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal?
The IUPAC name of (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal (CID 24881622) is (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal.
What is the SMILES notation for (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal?
The canonical SMILES for (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal is CC#C[C@H](C)[C@@H](OC)[C@H](CC(C)C=O)OC.
What is the InChIKey of (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal?
The InChIKey is RXVAZLRMRAJARL-FOIKRFTLSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-11(3)13(16-5)12(15-4)8-10(2)9-14/h9-13H,8H2,1-5H3/t10?,11-,12-,13+/m0/s1.
What are the key properties of (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal?
(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal has a molecular weight of 226.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynal is sourced from PubChem (CID 24881622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).