2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium

C19H22O2Rh — CID 142112488

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium
SMILESCC1=CC=C(/C=C/C(=O)OCC2CC3C=CC2C3)C=CC1.[Rh]
InChIInChI=1S/C19H22O2.Rh/c1-14-3-2-4-15(6-5-14)8-10-19(20)21-13-18-12-16-7-9-17(18)11-16;/h2,4-10,16-18H,3,11-13H2,1H3;/b10-8+;
InChIKeyRNJOLGZQFGFZLT-VRTOBVRTSA-N
MW385.29 g/mol
LogP4.13
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium

2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium (PubChem CID 142112488) has the molecular formula C19H22O2Rh and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium
PubChem CID142112488
Molecular FormulaC19H22O2Rh
Molecular Weight385.29 g/mol
Exact Mass385.07
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium
SMILESCC1=CC=C(/C=C/C(=O)OCC2CC3C=CC2C3)C=CC1.[Rh]
InChIInChI=1S/C19H22O2.Rh/c1-14-3-2-4-15(6-5-14)8-10-19(20)21-13-18-12-16-7-9-17(18)11-16;/h2,4-10,16-18H,3,11-13H2,1H3;/b10-8+;
InChIKeyRNJOLGZQFGFZLT-VRTOBVRTSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.13
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

2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162530181
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189
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
2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl (E)-but-2-enoate
CID 66601563
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
[(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-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
2-bicyclo[2.2.1]hept-5-enylmethyl 9H-fluoren-9-ylmethyl carbonate
CID 126627659

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium (CID 142112488) is 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium is CC1=CC=C(/C=C/C(=O)OCC2CC3C=CC2C3)C=CC1.[Rh].
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium?
The InChIKey is RNJOLGZQFGFZLT-VRTOBVRTSA-N. The full InChI is InChI=1S/C19H22O2.Rh/c1-14-3-2-4-15(6-5-14)8-10-19(20)21-13-18-12-16-7-9-17(18)11-16;/h2,4-10,16-18H,3,11-13H2,1H3;/b10-8+;.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium?
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium has a molecular weight of 385.29 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-(4-methylcyclohepta-1,3,6-trien-1-yl)prop-2-enoate;rhodium is sourced from PubChem (CID 142112488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).