2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid

C9H14O5 — CID 115094562

IUPAC2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCO2)O1
InChIInChI=1S/C9H14O5/c10-9(11)7-5-13-8(14-7)4-6-2-1-3-12-6/h6-8H,1-5H2,(H,10,11)
InChIKeyQPXCUTYENRBDTO-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.38
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid

2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094562) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094562
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(CC2CCCO2)O1
InChIInChI=1S/C9H14O5/c10-9(11)7-5-13-8(14-7)4-6-2-1-3-12-6/h6-8H,1-5H2,(H,10,11)
InChIKeyQPXCUTYENRBDTO-UHFFFAOYSA-N
XLogP0.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

(+)-2,3-Cyclohexylidene-L-erythruronic acid
CID 4441237
(3R)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 11355905
(2R,3S)-2,3,4-Trihydroxy-gamma-butyrolactone 2,3-Cyclohexyl Ketal
CID 13939830
(3aS,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 13939831
1,4-Dioxaspiro[4.5]decane-3-carboxylic acid
CID 19811034
2-Pentyl-1,3-dioxolane-4-carboxylic acid
CID 67943292
2-(Butoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 68315946
1,4-Dioxaspiro[4.4]nonane-3-carboxylic acid
CID 84013786
(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate
CID 90929451
(2R)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2S)-2-ethyl-1,3-dioxolane-4-carboxylate
CID 91403314
(2S,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 118910614
(2R,4S)-2-(butoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 118910618

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid (CID 115094562) is 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(CC2CCCO2)O1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is QPXCUTYENRBDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-9(11)7-5-13-8(14-7)4-6-2-1-3-12-6/h6-8H,1-5H2,(H,10,11).
What are the key properties of 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid?
2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).