2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

C10H14O4 — CID 135042693

IUPAC2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C10H14O4/c1-14-9(13)10(8(11)12)5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyCYEFCYAYTNBPPM-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.05
Rot. Bonds2

About 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 135042693) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID135042693
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C10H14O4/c1-14-9(13)10(8(11)12)5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyCYEFCYAYTNBPPM-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 135042693) is 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CYEFCYAYTNBPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-14-9(13)10(8(11)12)5-6-2-3-7(10)4-6/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 135042693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).