3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid

C11H18O5 — CID 117168506

IUPAC3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCOCC2)O1
InChIInChI=1S/C11H18O5/c12-10(13)2-1-9-7-15-11(16-9)8-3-5-14-6-4-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyPAGKTNWWLGNBIW-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.02
Rot. Bonds4

About 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168506) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168506
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCOCC2)O1
InChIInChI=1S/C11H18O5/c12-10(13)2-1-9-7-15-11(16-9)8-3-5-14-6-4-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyPAGKTNWWLGNBIW-UHFFFAOYSA-N
XLogP1.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
Ethyl hydroxy-(2-isopropoxytetrahydro-3-furanyl)acetate
CID 25242000
Ethyl 2-(2-ethoxyoxolan-3-yl)-2-hydroxyacetate
CID 59281677
(3aR,4R,7aR)-4,7-dihydroxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 44191431
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyloxolan-2-one
CID 146018101
(4S,5S)-4-(1,3-dioxolan-2-yl)-5-(hydroxymethyl)dihydrofuran-2(3H)-one
CID 11116788
ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11356370
6-Isopropoxy-5-hydroxy-4,4-dimethyl-tetrahydro-pyr-2-one
CID 14326043
6-Methoxy-5-hydroxy-4,4-dimethyl-tetrahydro-pyr-2-one
CID 14326046
6-(1,1-Dimethylethoxy)-5-hydroxy-4,4-dimethyl-tetrahydro-pyr-2-one
CID 14326047
(5S)-5-(((Tetrahydro-2H-pyran-2-YL)oxy)methyl)dihydrofuran-2(3H)-one
CID 15482800
4-(1,3-Dioxolan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-one
CID 20816441

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168506) is 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(C2CCOCC2)O1.
What is the InChIKey of 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is PAGKTNWWLGNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c12-10(13)2-1-9-7-15-11(16-9)8-3-5-14-6-4-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).