[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate

C19H30O2 — CID 124761539

IUPAC[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C19H30O2/c1-5-17(20)21-15-8-6-7-13(11-15)16-12-14-9-10-19(16,4)18(14,2)3/h5,13-16H,1,6-12H2,2-4H3/t13-,14+,15+,16-,19+/m0/s1
InChIKeyZFPQUNUXAJOJHO-IPXJXJKCSA-N
MW290.45 g/mol
LogP4.74
Rot. Bonds3

About [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate

[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate (PubChem CID 124761539) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
PubChem CID124761539
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C19H30O2/c1-5-17(20)21-15-8-6-7-13(11-15)16-12-14-9-10-19(16,4)18(14,2)3/h5,13-16H,1,6-12H2,2-4H3/t13-,14+,15+,16-,19+/m0/s1
InChIKeyZFPQUNUXAJOJHO-IPXJXJKCSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-3-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate
CID 124761540
[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate
CID 166687996
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
trans-(1R,3R)-3-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99645764
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl prop-2-enoate
CID 20727671
[3-(2,3,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexyl] prop-2-enoate
CID 135742548
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174921390
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate
CID 139800990

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate?
The IUPAC name of [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate (CID 124761539) is [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate?
The canonical SMILES for [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate is C=CC(=O)O[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate?
The InChIKey is ZFPQUNUXAJOJHO-IPXJXJKCSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-17(20)21-15-8-6-7-13(11-15)16-12-14-9-10-19(16,4)18(14,2)3/h5,13-16H,1,6-12H2,2-4H3/t13-,14+,15+,16-,19+/m0/s1.
What are the key properties of [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate?
[(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate has a molecular weight of 290.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 124761539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).