[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate

C11H14O2 — CID 11816189

IUPAC[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O2/c1-2-11(12)13-7-10-6-8-3-4-9(10)5-8/h2-4,8-10H,1,5-7H2/t8-,9+,10?/m0/s1
InChIKeyIEOVKCGOIXZDRK-QIIDTADFSA-N
MW178.23 g/mol
LogP1.93
Rot. Bonds3

About [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate

[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate (PubChem CID 11816189) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
PubChem CID11816189
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H14O2/c1-2-11(12)13-7-10-6-8-3-4-9(10)5-8/h2-4,8-10H,1,5-7H2/t8-,9+,10?/m0/s1
InChIKeyIEOVKCGOIXZDRK-QIIDTADFSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(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
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
[(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-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162530181
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
CID 66601563
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
5-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)but-2-enoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 154203561
tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
CID 70616526
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate?
The IUPAC name of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate (CID 11816189) is [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate.
What is the SMILES notation for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate?
The canonical SMILES for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate is C=CC(=O)OCC1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate?
The InChIKey is IEOVKCGOIXZDRK-QIIDTADFSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-11(12)13-7-10-6-8-3-4-9(10)5-8/h2-4,8-10H,1,5-7H2/t8-,9+,10?/m0/s1.
What are the key properties of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate?
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate has a molecular weight of 178.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate is sourced from PubChem (CID 11816189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).