3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid

C12H16O3 — CID 123518426

IUPAC3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
SMILESC=CC(=O)C1CCCCC1C=CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-11(13)10-6-4-3-5-9(10)7-8-12(14)15/h2,7-10H,1,3-6H2,(H,14,15)
InChIKeyGNDJVJFUHRPWIO-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds4

About 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid

3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid (PubChem CID 123518426) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
PubChem CID123518426
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid
SMILESC=CC(=O)C1CCCCC1C=CC(=O)O
InChIInChI=1S/C12H16O3/c1-2-11(13)10-6-4-3-5-9(10)7-8-12(14)15/h2,7-10H,1,3-6H2,(H,14,15)
InChIKeyGNDJVJFUHRPWIO-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
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

3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 156690589
(E)-3-[2-(carboxymethyl)cyclohexyl]prop-2-enoic acid
CID 101169188
(E)-3-(2-hydroxycyclohexyl)prop-2-enoic acid
CID 140648789
(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
2-(2-prop-2-enoylcyclohexyl)butanedioic acid
CID 23031070
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
1-(7-bicyclo[4.1.0]heptanyl)prop-2-en-1-one
CID 114982434
(E)-3-[(1R,2R)-2-[(E)-3-amino-3-oxoprop-1-enyl]cyclohexyl]prop-2-enamide
CID 102590140
4-prop-2-enoylcyclooctane-1-carboxylic acid
CID 138456010
4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
1-[(1S,2R)-2-[(Z)-2-nitroethenyl]cyclohexyl]ethanone
CID 92857441
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid?
The IUPAC name of 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid (CID 123518426) is 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid is C=CC(=O)C1CCCCC1C=CC(=O)O.
What is the InChIKey of 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid?
The InChIKey is GNDJVJFUHRPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(13)10-6-4-3-5-9(10)7-8-12(14)15/h2,7-10H,1,3-6H2,(H,14,15).
What are the key properties of 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid?
3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enoylcyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 123518426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).