3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal

C12H20O2 — CID 129136938

IUPAC3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1[C@H](C)C[C@H](CCC=O)O[C@@H]1CC
InChIInChI=1S/C12H20O2/c1-4-12-10(3)9(2)8-11(14-12)6-5-7-13/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyBSTPABLGIXVDIA-ADEWGFFLSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds4

About 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal

3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal (PubChem CID 129136938) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal
PubChem CID129136938
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1[C@H](C)C[C@H](CCC=O)O[C@@H]1CC
InChIInChI=1S/C12H20O2/c1-4-12-10(3)9(2)8-11(14-12)6-5-7-13/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyBSTPABLGIXVDIA-ADEWGFFLSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The IUPAC name of 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal (CID 129136938) is 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal is C=C1[C@H](C)C[C@H](CCC=O)O[C@@H]1CC.
What is the InChIKey of 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal?
The InChIKey is BSTPABLGIXVDIA-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12-10(3)9(2)8-11(14-12)6-5-7-13/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1.
What are the key properties of 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal?
3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal has a molecular weight of 196.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,6R)-6-ethyl-4-methyl-5-methylideneoxan-2-yl]propanal is sourced from PubChem (CID 129136938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).