(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal

C12H22O3 — CID 89393707

IUPAC(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal
SMILESC/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C12H22O3/c1-6-7-11(14-4)10(3)12(15-5)9(2)8-13/h6-12H,1-5H3/b7-6+/t9?,10-,11-,12-/m0/s1
InChIKeyGZVHYJAKTOTXQF-KJVQSVJMSA-N
MW214.30 g/mol
LogP2.06
Rot. Bonds7

About (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal

(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal (PubChem CID 89393707) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal.

Molecular Properties

Compound Name(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal
PubChem CID89393707
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal
SMILESC/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C12H22O3/c1-6-7-11(14-4)10(3)12(15-5)9(2)8-13/h6-12H,1-5H3/b7-6+/t9?,10-,11-,12-/m0/s1
InChIKeyGZVHYJAKTOTXQF-KJVQSVJMSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R, 2S)-2-Methoxycyclohex-3-en-1-yl]-propan-1-one
CID 57847649
(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde
CID 11062599
(1R,2S)-2-methoxycyclohex-3-ene-1-carbaldehyde
CID 96006099
(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde
CID 134979526
1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 134980302
2-Methoxycyclohex-3-ene-1-carbaldehyde
CID 14110993
3-[(2R,3S,4R)-4-methyl-2-[(E,3S)-3-methylpent-1-enyl]oxolan-3-yl]propanal
CID 59094313
(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891852
(3R,4R,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891929
2-Ethoxycyclohex-3-ene-1-carbaldehyde
CID 78063313
(E)-(2R,3R,4S,5S)-3,5-Dimethoxy-2,4-dimethyl-nona-6,8-dienal
CID 86675854
(E)-(2R,3R,4R,5R)-3,5-Dimethoxy-2,4-dimethyl-7-tributylstannanyl-hept-6-enal
CID 86675858

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal?
The IUPAC name of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal (CID 89393707) is (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal.
What is the SMILES notation for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal?
The canonical SMILES for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal is C/C=C/[C@H](OC)[C@H](C)[C@@H](OC)C(C)C=O.
What is the InChIKey of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal?
The InChIKey is GZVHYJAKTOTXQF-KJVQSVJMSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-11(14-4)10(3)12(15-5)9(2)8-13/h6-12H,1-5H3/b7-6+/t9?,10-,11-,12-/m0/s1.
What are the key properties of (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal?
(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal has a molecular weight of 214.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal is sourced from PubChem (CID 89393707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).