(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C9H14O4 — CID 59361061

IUPAC(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H](O)C1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4-8,11H,1H2,2-3H3/t6-,7+,8?/m1/s1
InChIKeyXEFMEKRTMIMAMD-KVARREAHSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

About (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 59361061) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID59361061
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H](O)C1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4-8,11H,1H2,2-3H3/t6-,7+,8?/m1/s1
InChIKeyXEFMEKRTMIMAMD-KVARREAHSA-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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Related Compounds

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10443763
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11746380
5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 88863527
(5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 89190540
(2R,3S,4R)-4-hydroxy-2,3-dimethoxyhex-5-enal
CID 9989717
(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 71499781
2-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetaldehyde
CID 77995642
1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 101032743
(4R,5R)-5-ethenyl-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 101250337
(2S)-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 130901336

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 59361061) is (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@@H](O)C1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is XEFMEKRTMIMAMD-KVARREAHSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6(11)8-7(5-10)12-9(2,3)13-8/h4-8,11H,1H2,2-3H3/t6-,7+,8?/m1/s1.
What are the key properties of (4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-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)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 59361061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).