(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C8H12O3 — CID 14188253

IUPAC(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h4-7H,1H2,2-3H3/t6-,7+/m0/s1
InChIKeyAMXAGLAPRRVGDY-NKWVEPMBSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 14188253) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID14188253
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h4-7H,1H2,2-3H3/t6-,7+/m0/s1
InChIKeyAMXAGLAPRRVGDY-NKWVEPMBSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 14188253) is (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is AMXAGLAPRRVGDY-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h4-7H,1H2,2-3H3/t6-,7+/m0/s1.
What are the key properties of (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 14188253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).