4-prop-2-enoylcyclooctane-1-carboxylic acid

C12H18O3 — CID 138456010

IUPAC4-prop-2-enoylcyclooctane-1-carboxylic acid
SMILESC=CC(=O)C1CCCCC(C(=O)O)CC1
InChIInChI=1S/C12H18O3/c1-2-11(13)9-5-3-4-6-10(8-7-9)12(14)15/h2,9-10H,1,3-8H2,(H,14,15)
InChIKeyCGSWOSDADRNBSF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds3

About 4-prop-2-enoylcyclooctane-1-carboxylic acid

4-prop-2-enoylcyclooctane-1-carboxylic acid (PubChem CID 138456010) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-prop-2-enoylcyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name4-prop-2-enoylcyclooctane-1-carboxylic acid
PubChem CID138456010
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-prop-2-enoylcyclooctane-1-carboxylic acid
SMILESC=CC(=O)C1CCCCC(C(=O)O)CC1
InChIInChI=1S/C12H18O3/c1-2-11(13)9-5-3-4-6-10(8-7-9)12(14)15/h2,9-10H,1,3-8H2,(H,14,15)
InChIKeyCGSWOSDADRNBSF-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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Related Compounds

4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
5-prop-2-enoylcyclooctane-1-carboxylic acid
CID 155138380
cyclopentanecarboxylic acid
CID 18840
cyclopentanecarboxylic acid;indigane
CID 173230713
cyclotetracosanecarboxylic acid
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cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
cycloheptanecarboxylic acid;indigane
CID 173230239
cyclohexanecarboxylic acid;octahydrate
CID 175413747
CID 53471629
CID 53471629

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoylcyclooctane-1-carboxylic acid?
The IUPAC name of 4-prop-2-enoylcyclooctane-1-carboxylic acid (CID 138456010) is 4-prop-2-enoylcyclooctane-1-carboxylic acid.
What is the SMILES notation for 4-prop-2-enoylcyclooctane-1-carboxylic acid?
The canonical SMILES for 4-prop-2-enoylcyclooctane-1-carboxylic acid is C=CC(=O)C1CCCCC(C(=O)O)CC1.
What is the InChIKey of 4-prop-2-enoylcyclooctane-1-carboxylic acid?
The InChIKey is CGSWOSDADRNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-11(13)9-5-3-4-6-10(8-7-9)12(14)15/h2,9-10H,1,3-8H2,(H,14,15).
What are the key properties of 4-prop-2-enoylcyclooctane-1-carboxylic acid?
4-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 4-prop-2-enoylcyclooctane-1-carboxylic acid is sourced from PubChem (CID 138456010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).