2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid

C10H16O6 — CID 58100336

IUPAC2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid
SMILESC=CCC(C)(O)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-5-9(2,14)10(15,8(12)13)6-7(11)16-3/h4,14-15H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyHIYOTCAVKADIMQ-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.31
Rot. Bonds6

About 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid

2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid (PubChem CID 58100336) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid
PubChem CID58100336
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid
SMILESC=CCC(C)(O)C(O)(CC(=O)OC)C(=O)O
InChIInChI=1S/C10H16O6/c1-4-5-9(2,14)10(15,8(12)13)6-7(11)16-3/h4,14-15H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyHIYOTCAVKADIMQ-UHFFFAOYSA-N
XLogP-0.31
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid?
The IUPAC name of 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid (CID 58100336) is 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid.
What is the SMILES notation for 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid?
The canonical SMILES for 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid is C=CCC(C)(O)C(O)(CC(=O)OC)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid?
The InChIKey is HIYOTCAVKADIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-4-5-9(2,14)10(15,8(12)13)6-7(11)16-3/h4,14-15H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid?
2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid has a molecular weight of 232.23 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid is sourced from PubChem (CID 58100336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).