2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C16H22O4 — CID 69299162

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C12H16O2.C4H6O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-3(2)4(5)6/h3-4,9-11H,1,5-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyVEMPHBQRNROUNX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.96
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 69299162) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID69299162
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C12H16O2.C4H6O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-3(2)4(5)6/h3-4,9-11H,1,5-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyVEMPHBQRNROUNX-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
[(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
4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 57210651
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
2-(2-bicyclo[2.2.1]hept-5-enylmethoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-[(1,2-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 159704410
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 69299162) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is VEMPHBQRNROUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C4H6O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-3(2)4(5)6/h3-4,9-11H,1,5-7H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 69299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).