6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid

C11H14O3 — CID 88848380

IUPAC6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESC=CCC1(C(=O)O)CC2CC1C1OC21
InChIInChI=1S/C11H14O3/c1-2-3-11(10(12)13)5-6-4-7(11)9-8(6)14-9/h2,6-9H,1,3-5H2,(H,12,13)
InChIKeyBFJZEXDPWNNJMQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.44
Rot. Bonds3

About 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid

6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (PubChem CID 88848380) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.

Molecular Properties

Compound Name6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
PubChem CID88848380
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESC=CCC1(C(=O)O)CC2CC1C1OC21
InChIInChI=1S/C11H14O3/c1-2-3-11(10(12)13)5-6-4-7(11)9-8(6)14-9/h2,6-9H,1,3-5H2,(H,12,13)
InChIKeyBFJZEXDPWNNJMQ-UHFFFAOYSA-N
XLogP1.44
TPSA49.83 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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The IUPAC name of 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (CID 88848380) is 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.
What is the SMILES notation for 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The canonical SMILES for 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is C=CCC1(C(=O)O)CC2CC1C1OC21.
What is the InChIKey of 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The InChIKey is BFJZEXDPWNNJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-11(10(12)13)5-6-4-7(11)9-8(6)14-9/h2,6-9H,1,3-5H2,(H,12,13).
What are the key properties of 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is sourced from PubChem (CID 88848380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).