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

C19H30O4 — CID 50918880

IUPACmethyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H22O2.C5H8O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-4(2)5(6)7-3/h10-11H,1,6-8H2,2-5H3;1H2,2-3H3/t10-,11-,14+;/m0./s1
InChIKeyFWRMTDMERDIPKI-ZVACWDIYSA-N
MW322.45 g/mol
LogP4.06
Rot. Bonds3

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

methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 50918880) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID50918880
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H22O2.C5H8O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-4(2)5(6)7-3/h10-11H,1,6-8H2,2-5H3;1H2,2-3H3/t10-,11-,14+;/m0./s1
InChIKeyFWRMTDMERDIPKI-ZVACWDIYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.06
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 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 50918880) is methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is FWRMTDMERDIPKI-ZVACWDIYSA-N. The full InChI is InChI=1S/C14H22O2.C5H8O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-4(2)5(6)7-3/h10-11H,1,6-8H2,2-5H3;1H2,2-3H3/t10-,11-,14+;/m0./s1.
What are the key properties of methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 322.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 50918880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).