5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C13H18O4 — CID 70926126

IUPAC5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC(C)OC(=O)C1=C(C(=O)O)C2CC(C)C1C2
InChIInChI=1S/C13H18O4/c1-6(2)17-13(16)11-9-5-8(4-7(9)3)10(11)12(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeySZGWTGODHHIZHT-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds3

About 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 70926126) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID70926126
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC(C)OC(=O)C1=C(C(=O)O)C2CC(C)C1C2
InChIInChI=1S/C13H18O4/c1-6(2)17-13(16)11-9-5-8(4-7(9)3)10(11)12(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeySZGWTGODHHIZHT-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384
CID 50923065
CID 50923065
dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 102483593
2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
CID 67755548
3-O-methyl 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
propan-2-yl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647276
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-6-methyl-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57286200
propan-2-yl 2-amino-3-propan-2-yloxycyclopentene-1-carboxylate
CID 139604564
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 70926126) is 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is CC(C)OC(=O)C1=C(C(=O)O)C2CC(C)C1C2.
What is the InChIKey of 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is SZGWTGODHHIZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6(2)17-13(16)11-9-5-8(4-7(9)3)10(11)12(14)15/h6-9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70926126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).