(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H14O3 — CID 130996457

IUPAC(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(=O)C1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C11H14O3/c1-2-8(12)9-6-3-4-7(5-6)10(9)11(13)14/h3-4,6-7,9-10H,2,5H2,1H3,(H,13,14)/t6-,7+,9?,10+/m0/s1
InChIKeyJKBMWUROTJVDHI-XKLSWXRMSA-N
MW194.23 g/mol
LogP1.49
Rot. Bonds3

About (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 130996457) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID130996457
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(=O)C1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C11H14O3/c1-2-8(12)9-6-3-4-7(5-6)10(9)11(13)14/h3-4,6-7,9-10H,2,5H2,1H3,(H,13,14)/t6-,7+,9?,10+/m0/s1
InChIKeyJKBMWUROTJVDHI-XKLSWXRMSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 130996457) is (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(=O)C1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JKBMWUROTJVDHI-XKLSWXRMSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-8(12)9-6-3-4-7(5-6)10(9)11(13)14/h3-4,6-7,9-10H,2,5H2,1H3,(H,13,14)/t6-,7+,9?,10+/m0/s1.
What are the key properties of (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 130996457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).