bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one

C14H24O3 — CID 90850215

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one
SMILESCCC(C)C(C)=O.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C8H12O2.C6H12O/c9-8(10)7-4-5-1-2-6(7)3-5;1-4-5(2)6(3)7/h5-7H,1-4H2,(H,9,10);5H,4H2,1-3H3
InChIKeyQCEBUAUJYDXYNX-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.13
Rot. Bonds3

About bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one

bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one (PubChem CID 90850215) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one
PubChem CID90850215
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one
SMILESCCC(C)C(C)=O.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C8H12O2.C6H12O/c9-8(10)7-4-5-1-2-6(7)3-5;1-4-5(2)6(3)7/h5-7H,1-4H2,(H,9,10);5H,4H2,1-3H3
InChIKeyQCEBUAUJYDXYNX-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-methylpentanoic acid
CID 43209835
2-(bicyclo[2.2.1]heptane-2-carbonylamino)pentanoic acid
CID 43631080
N-(1-chloropropan-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 104555749
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114294540
(E)-1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyprop-2-en-1-one
CID 165483852
S-propyl bicyclo[2.2.1]heptane-2-carbothioate
CID 121296216
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
2-[4-(bicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 134043906

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one (CID 90850215) is bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one is CCC(C)C(C)=O.O=C(O)C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one?
The InChIKey is QCEBUAUJYDXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C6H12O/c9-8(10)7-4-5-1-2-6(7)3-5;1-4-5(2)6(3)7/h5-7H,1-4H2,(H,9,10);5H,4H2,1-3H3.
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one?
bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylic acid;3-methylpentan-2-one is sourced from PubChem (CID 90850215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).