(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal

C13H24O2 — CID 101437053

IUPAC(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal
SMILESCCCC/C=C/[C@](C)(C=O)[C@@H](C)OCC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-10-13(4,11-14)12(3)15-6-2/h9-12H,5-8H2,1-4H3/b10-9+/t12-,13-/m1/s1
InChIKeyNOSRMQVRRRYRDR-WGVUZWOWSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds8

About (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal

(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal (PubChem CID 101437053) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal.

Molecular Properties

Compound Name(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal
PubChem CID101437053
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal
SMILESCCCC/C=C/[C@](C)(C=O)[C@@H](C)OCC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-10-13(4,11-14)12(3)15-6-2/h9-12H,5-8H2,1-4H3/b10-9+/t12-,13-/m1/s1
InChIKeyNOSRMQVRRRYRDR-WGVUZWOWSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal
CID 101437056
(E)-2,2-dimethyloct-3-enoic acid
CID 18786053
1,1,1-trifluorohept-2-ene
CID 2782636
2,2-dimethyloct-3-enethial
CID 154411834
(E)-1-diethoxyphosphoryl-1,1-difluorohept-2-ene
CID 10539959
3-methylpentane;pentanal
CID 142027921
(E)-3-methylnon-4-ene
CID 13082837
S-(2-methyloct-3-en-2-yl)thiohydroxylamine
CID 150426317
(E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal
CID 101426711
methyl (E)-2,2,4,4-tetramethyldec-5-enoate
CID 126703602
(Z)-3,3-dimethylnon-4-enoate
CID 90487568
2-aminooctadec-4-ene-3,3-diol
CID 173182138

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal?
The IUPAC name of (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal (CID 101437053) is (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal.
What is the SMILES notation for (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal?
The canonical SMILES for (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal is CCCC/C=C/[C@](C)(C=O)[C@@H](C)OCC.
What is the InChIKey of (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal?
The InChIKey is NOSRMQVRRRYRDR-WGVUZWOWSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-7-8-9-10-13(4,11-14)12(3)15-6-2/h9-12H,5-8H2,1-4H3/b10-9+/t12-,13-/m1/s1.
What are the key properties of (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal?
(E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal has a molecular weight of 212.33 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(1R)-1-ethoxyethyl]-2-methyloct-3-enal is sourced from PubChem (CID 101437053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).