2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

C8H14O3 — CID 134856441

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESCC(C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-6(4-9)7-5-10-8(2,3)11-7/h4,6-7H,5H2,1-3H3/t6?,7-/m1/s1
InChIKeyAFUYMKKKNZKJOL-COBSHVIPSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds2

About 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (PubChem CID 134856441) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
PubChem CID134856441
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESCC(C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-6(4-9)7-5-10-8(2,3)11-7/h4,6-7H,5H2,1-3H3/t6?,7-/m1/s1
InChIKeyAFUYMKKKNZKJOL-COBSHVIPSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (CID 134856441) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is CC(C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is AFUYMKKKNZKJOL-COBSHVIPSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(4-9)7-5-10-8(2,3)11-7/h4,6-7H,5H2,1-3H3/t6?,7-/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 158.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 134856441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).