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

C17H26O4 — CID 69124430

IUPACmethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-3-4(5)6-2/h5,9-10H,1,6-8H2,2-4H3;3H,1H2,2H3/t9-,10-,13+;/m0./s1
InChIKeyNBAHXHSDTYYUOV-VWKQLAEWSA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds3

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

methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 69124430) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Namemethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID69124430
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H20O2.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-3-4(5)6-2/h5,9-10H,1,6-8H2,2-4H3;3H,1H2,2H3/t9-,10-,13+;/m0./s1
InChIKeyNBAHXHSDTYYUOV-VWKQLAEWSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 69124430) is methyl 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 methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)OC.C=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is NBAHXHSDTYYUOV-VWKQLAEWSA-N. The full InChI is InChI=1S/C13H20O2.C4H6O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3;1-3-4(5)6-2/h5,9-10H,1,6-8H2,2-4H3;3H,1H2,2H3/t9-,10-,13+;/m0./s1.
What are the key properties of methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 69124430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).