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

C8H12O4 — CID 130868402

IUPAC(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC(=O)[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H12O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4,6-7H,1-3H3/t6-,7+/m0/s1
InChIKeySJJHHBVUXFVIAX-NKWVEPMBSA-N
MW172.18 g/mol
LogP0.29
Rot. Bonds2

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

(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 130868402) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID130868402
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC(=O)[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H12O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4,6-7H,1-3H3/t6-,7+/m0/s1
InChIKeySJJHHBVUXFVIAX-NKWVEPMBSA-N
XLogP0.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((4r,5r)-5-Acetyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-ethanone
CID 13432326
methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11194788
2,3-o-(3-Pentylidene)-D-glyceraldehyde
CID 11789478
2,2-Dimethyl-1,3-dioxolane-4,5-dicarbaldehyde
CID 14314802
(R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetaldehyde
CID 24864236
1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanone
CID 13351500
(4S)-2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 11116318
2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 10219569
1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11116745
2,2-Dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 12245834
Ethanone, 1-(2,2,5-trimethyl-1,3-dioxolan-4-YL)-
CID 13351499
1-(5-Acetyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethanone
CID 13432325

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 130868402) is (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC(=O)[C@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is SJJHHBVUXFVIAX-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4,6-7H,1-3H3/t6-,7+/m0/s1.
What are the key properties of (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 130868402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).