2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

C10H16O3 — CID 131191684

IUPAC2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC=C[C@@H]1COC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C10H16O3/c1-4-8-7-12-10(2,3)13-9(8)5-6-11/h4,6,8-9H,1,5,7H2,2-3H3/t8-,9+/m1/s1
InChIKeyPAPGUFDHFBPSKL-BDAKNGLRSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds3

About 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 131191684) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID131191684
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESC=C[C@@H]1COC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C10H16O3/c1-4-8-7-12-10(2,3)13-9(8)5-6-11/h4,6,8-9H,1,5,7H2,2-3H3/t8-,9+/m1/s1
InChIKeyPAPGUFDHFBPSKL-BDAKNGLRSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
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 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 131191684) is 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is C=C[C@@H]1COC(C)(C)O[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is PAPGUFDHFBPSKL-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-8-7-12-10(2,3)13-9(8)5-6-11/h4,6,8-9H,1,5,7H2,2-3H3/t8-,9+/m1/s1.
What are the key properties of 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 184.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 131191684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).