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

C9H14O4 — CID 166449162

IUPAC5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H](O)C1OC(C)(C)OC1C=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?/m0/s1
InChIKeyXEFMEKRTMIMAMD-KKMMWDRVSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

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

5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 166449162) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID166449162
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H](O)C1OC(C)(C)OC1C=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?/m0/s1
InChIKeyXEFMEKRTMIMAMD-KKMMWDRVSA-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

(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(1R)-1-[(4S,5R)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11395412
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 23243804

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 166449162) is 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@H](O)C1OC(C)(C)OC1C=O.
What is the InChIKey of 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is XEFMEKRTMIMAMD-KKMMWDRVSA-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?/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
5-[(1S)-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 5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 166449162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).