3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid

C8H12O6 — CID 175178974

IUPAC3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid
SMILESCC=CC(OC)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-4-8(14-2,7(12)13)5(9)6(10)11/h3-5,9H,1-2H3,(H,10,11)(H,12,13)
InChIKeySFPKAQKTYGBGQD-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.52
Rot. Bonds5

About 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid

3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid (PubChem CID 175178974) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid
PubChem CID175178974
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid
SMILESCC=CC(OC)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-4-8(14-2,7(12)13)5(9)6(10)11/h3-5,9H,1-2H3,(H,10,11)(H,12,13)
InChIKeySFPKAQKTYGBGQD-UHFFFAOYSA-N
XLogP-0.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid?
The IUPAC name of 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid (CID 175178974) is 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid.
What is the SMILES notation for 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid?
The canonical SMILES for 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid is CC=CC(OC)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid?
The InChIKey is SFPKAQKTYGBGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-3-4-8(14-2,7(12)13)5(9)6(10)11/h3-5,9H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid?
3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-2-prop-1-enylbutanedioic acid is sourced from PubChem (CID 175178974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).