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

C10H14O3 — CID 46184744

IUPAC(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C10H14O3/c1-4-5-6-8-9(7-11)13-10(2,3)12-8/h1,7-9H,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyKFOOKDZNZSUNTM-IUCAKERBSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds3

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

(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 46184744) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID46184744
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C10H14O3/c1-4-5-6-8-9(7-11)13-10(2,3)12-8/h1,7-9H,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyKFOOKDZNZSUNTM-IUCAKERBSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 46184744) is (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C#CCC[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is KFOOKDZNZSUNTM-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-6-8-9(7-11)13-10(2,3)12-8/h1,7-9H,5-6H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 46184744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).