4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid

C12H18O2 — CID 70476769

IUPAC4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C12H18O2/c1-2-3-11-4-7-12(8-5-11,9-6-11)10(13)14/h2H,1,3-9H2,(H,13,14)
InChIKeyWHWOPSCMCWBKBI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds3

About 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid

4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 70476769) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID70476769
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C12H18O2/c1-2-3-11-4-7-12(8-5-11,9-6-11)10(13)14/h2H,1,3-9H2,(H,13,14)
InChIKeyWHWOPSCMCWBKBI-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
CID 135391083
1-penta-1,4-dien-2-ylcyclopropane-1-carboxylic acid
CID 70501382
2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
CID 68881461
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
(2-fluoro-4-prop-2-enylphenyl) 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylate
CID 70434622
2-methyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 131021386
1-(3-prop-2-enyl-1-bicyclo[1.1.1]pentanyl)buta-2,3-dien-1-one
CID 10511437
(1-prop-2-enylcyclopropyl)methanol
CID 534677
cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 121395484
(3R)-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylic acid
CID 125425353
1-ethyl-4-prop-2-enylpiperidine-4-carboxylic acid
CID 163236372
1,4-bis(prop-2-enyl)cyclohexane-1,4-diol
CID 15275260

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid (CID 70476769) is 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid is C=CCC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is WHWOPSCMCWBKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-11-4-7-12(8-5-11,9-6-11)10(13)14/h2H,1,3-9H2,(H,13,14).
What are the key properties of 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid?
4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 194.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 70476769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).