2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid

C9H14O5 — CID 115094541

IUPAC2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCO2)O1
InChIInChI=1S/C9H14O5/c10-8(11)7-5-13-9(14-7)6-3-1-2-4-12-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyRVNQSJMFBLZARQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.38
Rot. Bonds2

About 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid

2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094541) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094541
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCO2)O1
InChIInChI=1S/C9H14O5/c10-8(11)7-5-13-9(14-7)6-3-1-2-4-12-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyRVNQSJMFBLZARQ-UHFFFAOYSA-N
XLogP0.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2(alpha-D-Mannosyl)-D-glycerate
CID 46878394
2-O-(alpha-D-glucopyranosyl)-D-glycerate
CID 53262367
(2R,3R)-1,4-Dioxaspiro[4.5]decane-2,3-dicarboxylic acid
CID 139088601
(3R)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 11355905
1,4-Dioxaspiro[4.5]decane-2,3-dicarboxylic acid
CID 13161285
Cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate
CID 19021041
3-Methoxy-2-(oxan-2-yloxy)-3-oxopropanoic acid
CID 19075740
2-[Hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 19758035
1,4-Dioxaspiro[4.5]decane-3-carboxylic acid
CID 19811034
2-(Oxan-2-yloxy)propanedioic acid
CID 54390827
3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid
CID 54458813
3-hydroxy-2-[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 57605158

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094541) is 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCCO2)O1.
What is the InChIKey of 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is RVNQSJMFBLZARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-8(11)7-5-13-9(14-7)6-3-1-2-4-12-6/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).