(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal

C13H22O3 — CID 86675854

IUPAC(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal
SMILESC=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C13H22O3/c1-6-7-8-12(15-4)11(3)13(16-5)10(2)9-14/h6-13H,1H2,2-5H3/b8-7+/t10?,11-,12-,13-/m0/s1
InChIKeyBSVQOFQQTBPOEM-JPRQAVPYSA-N
MW226.32 g/mol
LogP2.23
Rot. Bonds8

About (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal

(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal (PubChem CID 86675854) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal.

Molecular Properties

Compound Name(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal
PubChem CID86675854
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal
SMILESC=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C13H22O3/c1-6-7-8-12(15-4)11(3)13(16-5)10(2)9-14/h6-13H,1H2,2-5H3/b8-7+/t10?,11-,12-,13-/m0/s1
InChIKeyBSVQOFQQTBPOEM-JPRQAVPYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal?
The IUPAC name of (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal (CID 86675854) is (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal.
What is the SMILES notation for (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal?
The canonical SMILES for (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal is C=C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O.
What is the InChIKey of (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal?
The InChIKey is BSVQOFQQTBPOEM-JPRQAVPYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-8-12(15-4)11(3)13(16-5)10(2)9-14/h6-13H,1H2,2-5H3/b8-7+/t10?,11-,12-,13-/m0/s1.
What are the key properties of (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal?
(2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal has a molecular weight of 226.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6E)-3,5-dimethoxy-2,4-dimethylnona-6,8-dienal is sourced from PubChem (CID 86675854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).