6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C13H18O3 — CID 143707583

IUPAC6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C)C(=O)C1(C)CC2CC(C(=O)O)C1C2
InChIInChI=1S/C13H18O3/c1-7(2)11(14)13(3)6-8-4-9(12(15)16)10(13)5-8/h8-10H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyXYPXYUDHEPZKTP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds3

About 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 143707583) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID143707583
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C)C(=O)C1(C)CC2CC(C(=O)O)C1C2
InChIInChI=1S/C13H18O3/c1-7(2)11(14)13(3)6-8-4-9(12(15)16)10(13)5-8/h8-10H,1,4-6H2,2-3H3,(H,15,16)
InChIKeyXYPXYUDHEPZKTP-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Terrecyclic acid A
CID 14807158
3,3-Dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxylic acid
CID 139125
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
(-)-Terrecyclic acid A
CID 339487
7,7-Dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 44396037
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane-1-carboxylic acid
CID 3637451
6-Methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 143707624
(1R,5S,6R,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 54611046

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 143707583) is 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is C=C(C)C(=O)C1(C)CC2CC(C(=O)O)C1C2.
What is the InChIKey of 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XYPXYUDHEPZKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7(2)11(14)13(3)6-8-4-9(12(15)16)10(13)5-8/h8-10H,1,4-6H2,2-3H3,(H,15,16).
What are the key properties of 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 143707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).