3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal

C9H16O4 — CID 139258979

IUPAC3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
SMILESCC(C=O)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3/t6?,7-,8?/m1/s1
InChIKeyKXILDMBXIGLJPA-ZUEIMRROSA-N
MW188.22 g/mol
LogP0.33
Rot. Bonds3

About 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal

3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal (PubChem CID 139258979) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
PubChem CID139258979
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal
SMILESCC(C=O)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3/t6?,7-,8?/m1/s1
InChIKeyKXILDMBXIGLJPA-ZUEIMRROSA-N
XLogP0.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
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 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal?
The IUPAC name of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal (CID 139258979) is 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal.
What is the SMILES notation for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal?
The canonical SMILES for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal is CC(C=O)C(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal?
The InChIKey is KXILDMBXIGLJPA-ZUEIMRROSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h4,6-8,11H,5H2,1-3H3/t6?,7-,8?/m1/s1.
What are the key properties of 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal?
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal has a molecular weight of 188.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanal is sourced from PubChem (CID 139258979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).