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

C12H18O6 — CID 87246883

IUPAC2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
SMILESCOC(=O)CC(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)
InChIKeyRSFHYTJNIRGJAY-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.29
Rot. Bonds6

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

2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid (PubChem CID 87246883) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
PubChem CID87246883
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
SMILESCOC(=O)CC(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)
InChIKeyRSFHYTJNIRGJAY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The IUPAC name of 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid (CID 87246883) is 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid.
What is the SMILES notation for 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The canonical SMILES for 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid is COC(=O)CC(CC=C(C)C)(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
The InChIKey is RSFHYTJNIRGJAY-UHFFFAOYSA-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).
What are the key properties of 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid?
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 2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid is sourced from PubChem (CID 87246883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).