7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate

C10H13O3- — CID 5175257

IUPAC7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)[O-])C(=O)C2
InChIInChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/p-1
InChIKeyWDODWBQJVMBHCO-UHFFFAOYSA-M
MW181.21 g/mol
LogP0.13
Rot. Bonds1

About 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate

7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 5175257) has the molecular formula C10H13O3- and a molecular weight of 181.21 g/mol. Its IUPAC name is 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID5175257
Molecular FormulaC10H13O3-
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)[O-])C(=O)C2
InChIInChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/p-1
InChIKeyWDODWBQJVMBHCO-UHFFFAOYSA-M
XLogP0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-(+)-Ketopinic acid
CID 739183
(1R,4S)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 739182
Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
4,7,7-Trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylic acid
CID 86758
3,3-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 296629
Ketopinic Acid
CID 297888
2-Oxobicyclo(2.2.1)heptane-1-carboxylic acid
CID 382538
Camphocarboxylic acid
CID 12302340
Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
2-Oxobornane-3-carboxylic acid
CID 55250421
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
DL-Camphoricacid
CID 297894

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 5175257) is 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)[O-])C(=O)C2.
What is the InChIKey of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is WDODWBQJVMBHCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 181.21 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 5175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).