(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid

C10H18O5 — CID 138460753

IUPAC(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid
SMILESCCCO[C@@H](C(C)C(=O)O)[C@H]1COCO1
InChIInChI=1S/C10H18O5/c1-3-4-14-9(7(2)10(11)12)8-5-13-6-15-8/h7-9H,3-6H2,1-2H3,(H,11,12)/t7?,8-,9+/m1/s1
InChIKeyXWCYRVOZJGSXSR-ASODMVGOSA-N
MW218.25 g/mol
LogP0.88
Rot. Bonds6

About (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid

(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid (PubChem CID 138460753) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid
PubChem CID138460753
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid
SMILESCCCO[C@@H](C(C)C(=O)O)[C@H]1COCO1
InChIInChI=1S/C10H18O5/c1-3-4-14-9(7(2)10(11)12)8-5-13-6-15-8/h7-9H,3-6H2,1-2H3,(H,11,12)/t7?,8-,9+/m1/s1
InChIKeyXWCYRVOZJGSXSR-ASODMVGOSA-N
XLogP0.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dioxolan-4-yl)-1-methoxypropan-2-ol
CID 118364923
methyl 3-(1,3-dioxolan-4-yl)-2,2-dimethylbutanoate
CID 67182760
ethane;4-propan-2-yl-1,3-dioxolane
CID 142062822
1,3-dioxolan-4-ylmethanediol
CID 67191483
2-[(2R)-oxiran-2-yl]propanoic acid
CID 54126922
3-butoxy-2-cyclohexyl-4-(1,3-dioxolan-4-yl)butanoic acid
CID 121415496
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
3-hydroxy-2-propoxypropanoic acid
CID 87915368
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
(2R)-2-amino-4-propoxypentanoic acid
CID 89091737
1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
CID 141453632
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid?
The IUPAC name of (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid (CID 138460753) is (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid.
What is the SMILES notation for (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid?
The canonical SMILES for (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid is CCCO[C@@H](C(C)C(=O)O)[C@H]1COCO1.
What is the InChIKey of (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid?
The InChIKey is XWCYRVOZJGSXSR-ASODMVGOSA-N. The full InChI is InChI=1S/C10H18O5/c1-3-4-14-9(7(2)10(11)12)8-5-13-6-15-8/h7-9H,3-6H2,1-2H3,(H,11,12)/t7?,8-,9+/m1/s1.
What are the key properties of (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid?
(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid is sourced from PubChem (CID 138460753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).