2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal

C9H16O4 — CID 130035759

IUPAC2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal
SMILESCC1OC(C)(C)OC1CC(O)C=O
InChIInChI=1S/C9H16O4/c1-6-8(4-7(11)5-10)13-9(2,3)12-6/h5-8,11H,4H2,1-3H3
InChIKeyFANBYMPPVSEZHR-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.48
Rot. Bonds3

About 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal

2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal (PubChem CID 130035759) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal
PubChem CID130035759
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal
SMILESCC1OC(C)(C)OC1CC(O)C=O
InChIInChI=1S/C9H16O4/c1-6-8(4-7(11)5-10)13-9(2,3)12-6/h5-8,11H,4H2,1-3H3
InChIKeyFANBYMPPVSEZHR-UHFFFAOYSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 11389993
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
CID 12741636
[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
methyl 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71507461
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal?
The IUPAC name of 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal (CID 130035759) is 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal.
What is the SMILES notation for 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal?
The canonical SMILES for 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal is CC1OC(C)(C)OC1CC(O)C=O.
What is the InChIKey of 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal?
The InChIKey is FANBYMPPVSEZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-8(4-7(11)5-10)13-9(2,3)12-6/h5-8,11H,4H2,1-3H3.
What are the key properties of 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal?
2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal has a molecular weight of 188.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanal is sourced from PubChem (CID 130035759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).