3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C14H22O5 — CID 23550680

IUPAC3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)O
InChIInChI=1S/C14H22O5/c1-4-18-6-19-14(17)12-10-5-9(7(2)8(10)3)11(12)13(15)16/h7-12H,4-6H2,1-3H3,(H,15,16)
InChIKeyHJVSSRQLXIGWFE-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.76
Rot. Bonds5

About 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550680) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550680
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)O
InChIInChI=1S/C14H22O5/c1-4-18-6-19-14(17)12-10-5-9(7(2)8(10)3)11(12)13(15)16/h7-12H,4-6H2,1-3H3,(H,15,16)
InChIKeyHJVSSRQLXIGWFE-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 284584
Methylbicyclo-[2,2,1]-heptane-5,6-dicarboxylic acid
CID 19806430
Bicyclo[2.2.1]heptane-1,2-dicarboxylic acid, dimethyl ester
CID 581033
(1S,2S,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10899595
(1S,2S,3R,4R)-Rel-3-(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 10976444
(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 135081357
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 139091508
7-Dimethoxymethylbicyclo[2.2.1]heptane-1-carboxylic acid, methyl ester
CID 554827
(1S,2R,3S,4R)-3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 7473845
dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 12428780
dimethyl (1S,2S,3R,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 12428781

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550680) is 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)O.
What is the InChIKey of 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HJVSSRQLXIGWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-18-6-19-14(17)12-10-5-9(7(2)8(10)3)11(12)13(15)16/h7-12H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).