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

C9H14O4 — CID 101250337

IUPAC(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H]1OC(C)(C)O[C@]1(C=O)CO
InChIInChI=1S/C9H14O4/c1-4-7-9(5-10,6-11)13-8(2,3)12-7/h4-5,7,11H,1,6H2,2-3H3/t7-,9-/m1/s1
InChIKeyXTTLRNXLZANFOY-VXNVDRBHSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

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

(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 101250337) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID101250337
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H]1OC(C)(C)O[C@]1(C=O)CO
InChIInChI=1S/C9H14O4/c1-4-7-9(5-10,6-11)13-8(2,3)12-7/h4-5,7,11H,1,6H2,2-3H3/t7-,9-/m1/s1
InChIKeyXTTLRNXLZANFOY-VXNVDRBHSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 101250337) is (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@H]1OC(C)(C)O[C@]1(C=O)CO.
What is the InChIKey of (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is XTTLRNXLZANFOY-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7-9(5-10,6-11)13-8(2,3)12-7/h4-5,7,11H,1,6H2,2-3H3/t7-,9-/m1/s1.
What are the key properties of (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 101250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).