2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C17H24O8 — CID 90427889

IUPAC2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O.C7H10O7/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12)/t9-;/m0./s1
InChIKeyLYKNJWQYBFFRFA-FVGYRXGTSA-N
MW356.37 g/mol
LogP1.33
Rot. Bonds6

About 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 90427889) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID90427889
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O.C7H10O7/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12)/t9-;/m0./s1
InChIKeyLYKNJWQYBFFRFA-FVGYRXGTSA-N
XLogP1.33
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 90427889) is 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@H]1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is LYKNJWQYBFFRFA-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14O.C7H10O7/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12)/t9-;/m0./s1.
What are the key properties of 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 90427889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).