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

C12H22O4 — CID 89102350

IUPAC2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCCCCOC[C@@H]1OC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C12H22O4/c1-4-5-8-14-9-11-10(6-7-13)15-12(2,3)16-11/h7,10-11H,4-6,8-9H2,1-3H3/t10-,11+/m1/s1
InChIKeySZFGNVQAXNGJMR-MNOVXSKESA-N
MW230.30 g/mol
LogP1.91
Rot. Bonds7

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

2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 89102350) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID89102350
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCCCCOC[C@@H]1OC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C12H22O4/c1-4-5-8-14-9-11-10(6-7-13)15-12(2,3)16-11/h7,10-11H,4-6,8-9H2,1-3H3/t10-,11+/m1/s1
InChIKeySZFGNVQAXNGJMR-MNOVXSKESA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 89102350) is 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CCCCOC[C@@H]1OC(C)(C)O[C@@H]1CC=O.
What is the InChIKey of 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is SZFGNVQAXNGJMR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-8-14-9-11-10(6-7-13)15-12(2,3)16-11/h7,10-11H,4-6,8-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 230.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 89102350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).