5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal

C11H18O4 — CID 174408367

IUPAC5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal
SMILESCC(CCC=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C11H18O4/c1-8(5-4-6-12)7-9-10(13)15-11(2,3)14-9/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyLJDSDIJTPZZJIX-GKAPJAKFSA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds5

About 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal

5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal (PubChem CID 174408367) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal.

Molecular Properties

Compound Name5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal
PubChem CID174408367
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal
SMILESCC(CCC=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C11H18O4/c1-8(5-4-6-12)7-9-10(13)15-11(2,3)14-9/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyLJDSDIJTPZZJIX-GKAPJAKFSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal?
The IUPAC name of 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal (CID 174408367) is 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal.
What is the SMILES notation for 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal?
The canonical SMILES for 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal is CC(CCC=O)C[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal?
The InChIKey is LJDSDIJTPZZJIX-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(5-4-6-12)7-9-10(13)15-11(2,3)14-9/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal?
5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal has a molecular weight of 214.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-4-methylpentanal is sourced from PubChem (CID 174408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).