5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate

C11H13O2- — CID 3338752

IUPAC5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate
SMILESCC(C)=C1C2CC2C2C(C(=O)[O-])C12
InChIInChI=1S/C11H14O2/c1-4(2)7-5-3-6(5)8-9(7)10(8)11(12)13/h5-6,8-10H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyIDPHIODYRLZABH-UHFFFAOYSA-M
MW177.22 g/mol
LogP0.58
Rot. Bonds1

About 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate

5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate (PubChem CID 3338752) has the molecular formula C11H13O2- and a molecular weight of 177.22 g/mol. Its IUPAC name is 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate.

Molecular Properties

Compound Name5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate
PubChem CID3338752
Molecular FormulaC11H13O2-
Molecular Weight177.22 g/mol
Exact Mass177.09
IUPAC Name5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate
SMILESCC(C)=C1C2CC2C2C(C(=O)[O-])C12
InChIInChI=1S/C11H14O2/c1-4(2)7-5-3-6(5)8-9(7)10(8)11(12)13/h5-6,8-10H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyIDPHIODYRLZABH-UHFFFAOYSA-M
XLogP0.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,5R,7R)-4,8-di(propan-2-ylidene)tricyclo[3.3.0.03,7]octan-2-ol
CID 10081648
(1R,2R,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 87491240
(1S,2R,3R,4S,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 99722561
(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 11073601
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
(1S,2S,3S,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11906999
(1R,2S,3R,4S)-3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 11903140
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 11859533
2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate?
The IUPAC name of 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate (CID 3338752) is 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate.
What is the SMILES notation for 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate?
The canonical SMILES for 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate is CC(C)=C1C2CC2C2C(C(=O)[O-])C12.
What is the InChIKey of 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate?
The InChIKey is IDPHIODYRLZABH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O2/c1-4(2)7-5-3-6(5)8-9(7)10(8)11(12)13/h5-6,8-10H,3H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate?
5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate has a molecular weight of 177.22 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylidenetricyclo[4.1.0.02,4]heptane-3-carboxylate is sourced from PubChem (CID 3338752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).