5-prop-2-enoylcyclooctane-1-carboxylic acid

C12H18O3 — CID 155138380

IUPAC5-prop-2-enoylcyclooctane-1-carboxylic acid
SMILESC=CC(=O)C1CCCC(C(=O)O)CCC1
InChIInChI=1S/C12H18O3/c1-2-11(13)9-5-3-7-10(12(14)15)8-4-6-9/h2,9-10H,1,3-8H2,(H,14,15)
InChIKeyCCRFRZIDDUYWBW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds3

About 5-prop-2-enoylcyclooctane-1-carboxylic acid

5-prop-2-enoylcyclooctane-1-carboxylic acid (PubChem CID 155138380) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5-prop-2-enoylcyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name5-prop-2-enoylcyclooctane-1-carboxylic acid
PubChem CID155138380
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5-prop-2-enoylcyclooctane-1-carboxylic acid
SMILESC=CC(=O)C1CCCC(C(=O)O)CCC1
InChIInChI=1S/C12H18O3/c1-2-11(13)9-5-3-7-10(12(14)15)8-4-6-9/h2,9-10H,1,3-8H2,(H,14,15)
InChIKeyCCRFRZIDDUYWBW-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoylcyclooctane-1-carboxylic acid?
The IUPAC name of 5-prop-2-enoylcyclooctane-1-carboxylic acid (CID 155138380) is 5-prop-2-enoylcyclooctane-1-carboxylic acid.
What is the SMILES notation for 5-prop-2-enoylcyclooctane-1-carboxylic acid?
The canonical SMILES for 5-prop-2-enoylcyclooctane-1-carboxylic acid is C=CC(=O)C1CCCC(C(=O)O)CCC1.
What is the InChIKey of 5-prop-2-enoylcyclooctane-1-carboxylic acid?
The InChIKey is CCRFRZIDDUYWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-11(13)9-5-3-7-10(12(14)15)8-4-6-9/h2,9-10H,1,3-8H2,(H,14,15).
What are the key properties of 5-prop-2-enoylcyclooctane-1-carboxylic acid?
5-prop-2-enoylcyclooctane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoylcyclooctane-1-carboxylic acid is sourced from PubChem (CID 155138380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).