3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid

C12H16O2 — CID 70256945

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-7(8(2)12(13)14)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-6H2,1-2H3,(H,13,14)
InChIKeyCPQMPDLLYJZHTB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.62
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid

3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid (PubChem CID 70256945) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
PubChem CID70256945
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c1-7(8(2)12(13)14)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-6H2,1-2H3,(H,13,14)
InChIKeyCPQMPDLLYJZHTB-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Related Compounds

1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
5-prop-1-en-2-ylbicyclo[2.2.1]hept-2-ene
CID 158918513
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene
CID 161289991
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887
(NZ)-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylidene]hydroxylamine
CID 5365542
1-(7-bicyclo[4.2.1]nona-2,4-dienyl)ethanone
CID 45086233

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid (CID 70256945) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
The InChIKey is CPQMPDLLYJZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(8(2)12(13)14)11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid?
3-(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, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 70256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).