2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde

C9H12O3 — CID 11768950

IUPAC2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde
SMILESC=C[C@H]1COC(=O)C[C@@H]1CC=O
InChIInChI=1S/C9H12O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,4,7-8H,1,3,5-6H2/t7-,8-/m0/s1
InChIKeyUQFAYKYVDFHFBM-YUMQZZPRSA-N
MW168.19 g/mol
LogP0.94
Rot. Bonds3

About 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde

2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde (PubChem CID 11768950) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde
PubChem CID11768950
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde
SMILESC=C[C@H]1COC(=O)C[C@@H]1CC=O
InChIInChI=1S/C9H12O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,4,7-8H,1,3,5-6H2/t7-,8-/m0/s1
InChIKeyUQFAYKYVDFHFBM-YUMQZZPRSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.94
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

tetrahydro-3-(2-propenyl)-2H-pyran-2-one
CID 11263532
(R)-4-vinyltetrahydro-2H-pyran-2-one
CID 101412797
2H-Pyran-2-one, 4-ethenyltetrahydro-
CID 543133
4-Prop-2-enyloxan-2-one
CID 10558704
4-Prop-2-enyloxane-2,6-dione
CID 71479718
(3S,4R)-3-ethenyloxane-4-carbaldehyde
CID 134944123
(3R,4S)-4-methyl-3-prop-2-enyloxan-2-one
CID 134944462
(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one
CID 164666540
4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 556169
3-Oxabicyclo[4.3.0]non-8-en-2-one, cis-
CID 22214559
4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 11819690
3-Ethenyloxan-2-one
CID 13205474

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde (CID 11768950) is 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde is C=C[C@H]1COC(=O)C[C@@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde?
The InChIKey is UQFAYKYVDFHFBM-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-7-6-12-9(11)5-8(7)3-4-10/h2,4,7-8H,1,3,5-6H2/t7-,8-/m0/s1.
What are the key properties of 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde?
2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-ethenyl-2-oxooxan-4-yl]acetaldehyde is sourced from PubChem (CID 11768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).