4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid

C12H16O2 — CID 57210651

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h2-3,5,9-11H,4,6-7H2,1H3,(H,13,14)
InChIKeyDLLOXAZXPOUWIK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.62
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid

4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid (PubChem CID 57210651) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
PubChem CID57210651
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h2-3,5,9-11H,4,6-7H2,1H3,(H,13,14)
InChIKeyDLLOXAZXPOUWIK-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid
CID 91204904
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid (CID 57210651) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid is CC(=CCC1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The InChIKey is DLLOXAZXPOUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h2-3,5,9-11H,4,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 57210651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).