(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal

C11H20O2 — CID 11206203

IUPAC(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal
SMILESC/C=C/C[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C11H20O2/c1-5-6-7-9(2)11(13-4)10(3)8-12/h5-6,8-11H,7H2,1-4H3/b6-5+/t9-,10?,11+/m0/s1
InChIKeyVEXGMZWYNCVISK-VEAXHWHMSA-N
MW184.28 g/mol
LogP2.44
Rot. Bonds6

About (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal

(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal (PubChem CID 11206203) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal.

Molecular Properties

Compound Name(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal
PubChem CID11206203
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal
SMILESC/C=C/C[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C11H20O2/c1-5-6-7-9(2)11(13-4)10(3)8-12/h5-6,8-11H,7H2,1-4H3/b6-5+/t9-,10?,11+/m0/s1
InChIKeyVEXGMZWYNCVISK-VEAXHWHMSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal?
The IUPAC name of (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal (CID 11206203) is (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal.
What is the SMILES notation for (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal?
The canonical SMILES for (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal is C/C=C/C[C@H](C)[C@@H](OC)C(C)C=O.
What is the InChIKey of (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal?
The InChIKey is VEXGMZWYNCVISK-VEAXHWHMSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-9(2)11(13-4)10(3)8-12/h5-6,8-11H,7H2,1-4H3/b6-5+/t9-,10?,11+/m0/s1.
What are the key properties of (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal?
(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal has a molecular weight of 184.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enal is sourced from PubChem (CID 11206203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).