2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid

C14H22O7 — CID 67423895

IUPAC2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid
SMILESCOC(CC1C(=O)CCC1(C)C(C)(C(=O)O)C(=O)O)OC
InChIInChI=1S/C14H22O7/c1-13(14(2,11(16)17)12(18)19)6-5-9(15)8(13)7-10(20-3)21-4/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyROWOCPQNBMKAFD-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.16
Rot. Bonds7

About 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid

2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid (PubChem CID 67423895) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid
PubChem CID67423895
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid
SMILESCOC(CC1C(=O)CCC1(C)C(C)(C(=O)O)C(=O)O)OC
InChIInChI=1S/C14H22O7/c1-13(14(2,11(16)17)12(18)19)6-5-9(15)8(13)7-10(20-3)21-4/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyROWOCPQNBMKAFD-UHFFFAOYSA-N
XLogP1.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid (CID 67423895) is 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid is COC(CC1C(=O)CCC1(C)C(C)(C(=O)O)C(=O)O)OC.
What is the InChIKey of 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid?
The InChIKey is ROWOCPQNBMKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-13(14(2,11(16)17)12(18)19)6-5-9(15)8(13)7-10(20-3)21-4/h8,10H,5-7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid?
2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid has a molecular weight of 302.32 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid is sourced from PubChem (CID 67423895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).