4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal

C12H18O3 — CID 174323640

IUPAC4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal
SMILESC=CCC1OC(=O)C(C)C1CCCC=O
InChIInChI=1S/C12H18O3/c1-3-6-11-10(7-4-5-8-13)9(2)12(14)15-11/h3,8-11H,1,4-7H2,2H3
InChIKeyOWCODBSEGWWYPJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds6

About 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal

4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal (PubChem CID 174323640) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal.

Molecular Properties

Compound Name4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal
PubChem CID174323640
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal
SMILESC=CCC1OC(=O)C(C)C1CCCC=O
InChIInChI=1S/C12H18O3/c1-3-6-11-10(7-4-5-8-13)9(2)12(14)15-11/h3,8-11H,1,4-7H2,2H3
InChIKeyOWCODBSEGWWYPJ-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal?
The IUPAC name of 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal (CID 174323640) is 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal.
What is the SMILES notation for 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal?
The canonical SMILES for 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal is C=CCC1OC(=O)C(C)C1CCCC=O.
What is the InChIKey of 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal?
The InChIKey is OWCODBSEGWWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-6-11-10(7-4-5-8-13)9(2)12(14)15-11/h3,8-11H,1,4-7H2,2H3.
What are the key properties of 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal?
4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal has a molecular weight of 210.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxo-2-prop-2-enyloxolan-3-yl)butanal is sourced from PubChem (CID 174323640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).