methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C11H18O5 — CID 11287667

IUPACmethyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H18O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyWQQSWEXRXFUPJG-DTWKUNHWSA-N
MW230.26 g/mol
LogP1.05
Rot. Bonds5

About methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 11287667) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID11287667
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H18O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyWQQSWEXRXFUPJG-DTWKUNHWSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 11287667) is methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is COC(=O)CCC[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is WQQSWEXRXFUPJG-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-8(9(7-12)16-11)5-4-6-10(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 230.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 11287667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).