2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C17H18O3 — CID 162530181

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1CC2C=CC1C2
InChIInChI=1S/C17H18O3/c18-16-6-2-12(3-7-16)4-8-17(19)20-11-15-10-13-1-5-14(15)9-13/h1-8,13-15,18H,9-11H2/b8-4+
InChIKeySBHOXOWULAALLR-XBXARRHUSA-N
MW270.33 g/mol
LogP3.16
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162530181) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162530181
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCC1CC2C=CC1C2
InChIInChI=1S/C17H18O3/c18-16-6-2-12(3-7-16)4-8-17(19)20-11-15-10-13-1-5-14(15)9-13/h1-8,13-15,18H,9-11H2/b8-4+
InChIKeySBHOXOWULAALLR-XBXARRHUSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.16
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 (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium
CID 142112488
[(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
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6430133
cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232790
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 162530181) is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is SBHOXOWULAALLR-XBXARRHUSA-N. The full InChI is InChI=1S/C17H18O3/c18-16-6-2-12(3-7-16)4-8-17(19)20-11-15-10-13-1-5-14(15)9-13/h1-8,13-15,18H,9-11H2/b8-4+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.16, 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 (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162530181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).