oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C21H32O5 — CID 68541728

IUPACoxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OCC1CCCO1.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C8H12O3/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-8(9)11-6-7-4-3-5-10-7/h5,9-10H,1,6-8H2,2-4H3;2,7H,1,3-6H2/t9-,10-,13+;/m0./s1
InChIKeySMBFFBFTVJCIRH-VWKQLAEWSA-N
MW364.48 g/mol
LogP3.83
Rot. Bonds5

About oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 68541728) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID68541728
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameoxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OCC1CCCO1.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C8H12O3/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-8(9)11-6-7-4-3-5-10-7/h5,9-10H,1,6-8H2,2-4H3;2,7H,1,3-6H2/t9-,10-,13+;/m0./s1
InChIKeySMBFFBFTVJCIRH-VWKQLAEWSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 90002166
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
CID 175439549
(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
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
(3-prop-2-enoyloxyoxan-2-yl)methyl prop-2-enoate
CID 137428547
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
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 68541728) is oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)OCC1CCCO1.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is SMBFFBFTVJCIRH-VWKQLAEWSA-N. The full InChI is InChI=1S/C13H20O2.C8H12O3/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-2-8(9)11-6-7-4-3-5-10-7/h5,9-10H,1,6-8H2,2-4H3;2,7H,1,3-6H2/t9-,10-,13+;/m0./s1.
What are the key properties of oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 364.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 68541728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).