(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid

C12H18O6 — CID 87246882

IUPAC(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
SMILESCOC(=O)C[C@@](CC=C(C)C)(OC(C)=O)C(=O)O
InChIInChI=1S/C12H18O6/c1-8(2)5-6-12(11(15)16,18-9(3)13)7-10(14)17-4/h5H,6-7H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyRSFHYTJNIRGJAY-GFCCVEGCSA-N
MW258.27 g/mol
LogP1.29
Rot. Bonds6

About (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid

(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid (PubChem CID 87246882) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
PubChem CID87246882
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
SMILESCOC(=O)C[C@@](CC=C(C)C)(OC(C)=O)C(=O)O
InChIInChI=1S/C12H18O6/c1-8(2)5-6-12(11(15)16,18-9(3)13)7-10(14)17-4/h5H,6-7H2,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyRSFHYTJNIRGJAY-GFCCVEGCSA-N
XLogP1.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate
CID 20744960
2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 11402979
diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
CID 57333838
2-Carboxymethyl-2-hydroxy-6-methyl-5-heptenoic acid
CID 18515721
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
2-[2-(2,2-Dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid
CID 22607873
dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate
CID 23520165
2,3-Di(propan-2-yloxy)-2-(1,1,2-tritritioprop-2-enyl)butanedioic acid
CID 53669238
dipropan-2-yl (2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioate
CID 54375251
(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
CID 58196025
2-[(2R)-2-methyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 58196051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The IUPAC name of (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid (CID 87246882) is (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid is COC(=O)C[C@@](CC=C(C)C)(OC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The InChIKey is RSFHYTJNIRGJAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(2)5-6-12(11(15)16,18-9(3)13)7-10(14)17-4/h5H,6-7H2,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid is sourced from PubChem (CID 87246882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).