(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal

C14H24O2 — CID 101437041

IUPAC(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal
SMILESCCCC/C=C/[C@@](C)(C=O)[C@@H]1CCCCO1
InChIInChI=1S/C14H24O2/c1-3-4-5-7-10-14(2,12-15)13-9-6-8-11-16-13/h7,10,12-13H,3-6,8-9,11H2,1-2H3/b10-7+/t13-,14-/m0/s1
InChIKeyQIALOHLMPFYSFB-MUNSZCJHSA-N
MW224.34 g/mol
LogP3.51
Rot. Bonds6

About (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal

(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal (PubChem CID 101437041) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal.

Molecular Properties

Compound Name(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal
PubChem CID101437041
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal
SMILESCCCC/C=C/[C@@](C)(C=O)[C@@H]1CCCCO1
InChIInChI=1S/C14H24O2/c1-3-4-5-7-10-14(2,12-15)13-9-6-8-11-16-13/h7,10,12-13H,3-6,8-9,11H2,1-2H3/b10-7+/t13-,14-/m0/s1
InChIKeyQIALOHLMPFYSFB-MUNSZCJHSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.51
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'}

Analyze (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal with MolForge

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Related Compounds

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CID 91747465
11-Epi-6,10-epoxybisabol-2-en-12-al
CID 91747472
6-Hydroxy-1-(4-methylpentyl)cyclohex-2-ene-1-carbaldehyde
CID 21297827
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67367971
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67372189
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67372717
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]-7-methyloctan-1-one
CID 67429190
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
CID 67498274
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one
CID 67498537
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]nonan-1-one
CID 67498919
Methyl 2-(oxan-2-yl)hex-3-enoate
CID 70505954
1-[1-(Methoxymethyl)cyclohexa-2,5-dien-1-yl]decan-1-one
CID 154089898

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal?
The IUPAC name of (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal (CID 101437041) is (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal.
What is the SMILES notation for (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal?
The canonical SMILES for (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal is CCCC/C=C/[C@@](C)(C=O)[C@@H]1CCCCO1.
What is the InChIKey of (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal?
The InChIKey is QIALOHLMPFYSFB-MUNSZCJHSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-5-7-10-14(2,12-15)13-9-6-8-11-16-13/h7,10,12-13H,3-6,8-9,11H2,1-2H3/b10-7+/t13-,14-/m0/s1.
What are the key properties of (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal?
(E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal has a molecular weight of 224.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-methyl-2-[(2S)-oxan-2-yl]oct-3-enal is sourced from PubChem (CID 101437041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).