3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid

C21H32O7 — CID 20707334

IUPAC3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
SMILESCCOC(OCC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O7/c1-5-26-21(27-6-2)15-9-12-8-13(15)14(7-10(3)18(22)23)17(12)16-11(4)19(24)28-20(16)25/h10-17,21H,5-9H2,1-4H3,(H,22,23)
InChIKeyBBLSQVSGVNOPJS-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.72
Rot. Bonds9

About 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid

3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid (PubChem CID 20707334) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
PubChem CID20707334
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
SMILESCCOC(OCC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C21H32O7/c1-5-26-21(27-6-2)15-9-12-8-13(15)14(7-10(3)18(22)23)17(12)16-11(4)19(24)28-20(16)25/h10-17,21H,5-9H2,1-4H3,(H,22,23)
InChIKeyBBLSQVSGVNOPJS-UHFFFAOYSA-N
XLogP2.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[6-[2-(Ethoxymethoxy)-2,3,3,3-tetrafluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 140446365
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
3-Octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 18182986
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
7-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20454766
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657362
1-Ethoxyethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657367
1-Ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20661464
3-[5-(Hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 20680040

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid (CID 20707334) is 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid is CCOC(OCC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The InChIKey is BBLSQVSGVNOPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-5-26-21(27-6-2)15-9-12-8-13(15)14(7-10(3)18(22)23)17(12)16-11(4)19(24)28-20(16)25/h10-17,21H,5-9H2,1-4H3,(H,22,23).
What are the key properties of 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid has a molecular weight of 396.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid is sourced from PubChem (CID 20707334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).