3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid

C16H24O5 — CID 18320814

IUPAC3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid
SMILESCOCCC1(C(C)(C)CC(=O)O)C(=O)C=C(C)C(=O)C1C
InChIInChI=1S/C16H24O5/c1-10-8-12(17)16(6-7-21-5,11(2)14(10)20)15(3,4)9-13(18)19/h8,11H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyADOWAPTZWRXKMW-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds6

About 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid

3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid (PubChem CID 18320814) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid
PubChem CID18320814
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid
SMILESCOCCC1(C(C)(C)CC(=O)O)C(=O)C=C(C)C(=O)C1C
InChIInChI=1S/C16H24O5/c1-10-8-12(17)16(6-7-21-5,11(2)14(10)20)15(3,4)9-13(18)19/h8,11H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyADOWAPTZWRXKMW-UHFFFAOYSA-N
XLogP2.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid (CID 18320814) is 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid is COCCC1(C(C)(C)CC(=O)O)C(=O)C=C(C)C(=O)C1C.
What is the InChIKey of 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid?
The InChIKey is ADOWAPTZWRXKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-10-8-12(17)16(6-7-21-5,11(2)14(10)20)15(3,4)9-13(18)19/h8,11H,6-7,9H2,1-5H3,(H,18,19).
What are the key properties of 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid?
3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)-4,6-dimethyl-2,5-dioxocyclohex-3-en-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 18320814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).