2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid

C10H14O7 — CID 172697093

IUPAC2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)CC1COC(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C10H14O7/c11-8(12)1-5-4-17-7(3-10(15)16)6(5)2-9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCLRRNGTURJYTPO-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.04
Rot. Bonds6

About 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid

2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid (PubChem CID 172697093) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid
PubChem CID172697093
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)CC1COC(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C10H14O7/c11-8(12)1-5-4-17-7(3-10(15)16)6(5)2-9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCLRRNGTURJYTPO-UHFFFAOYSA-N
XLogP0.04
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,5-bis(carboxymethyl)oxan-4-yl]acetic acid
CID 172729629
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid
CID 172853484
2-(2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-d]imidazol-4-yl)acetic acid
CID 71410124
2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetic acid
CID 154650166
2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid
CID 175828320
2-(4-methyl-1,3-dioxolan-2-yl)acetic acid
CID 175556854
2-(2-bromocyclopropyl)acetic acid
CID 12943906
butanedioic acid;2-methyloxirane
CID 87390185
2-[(1S,2S)-2-aminocyclopropyl]acetic acid;hydrochloride
CID 71769504

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid?
The IUPAC name of 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid (CID 172697093) is 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid is O=C(O)CC1COC(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid?
The InChIKey is CLRRNGTURJYTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c11-8(12)1-5-4-17-7(3-10(15)16)6(5)2-9(13)14/h5-7H,1-4H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid?
2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid has a molecular weight of 246.21 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(carboxymethyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 172697093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).