2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate

C20H32O4 — CID 6455265

IUPAC2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC2CCC1C2.C=C(C)C(=O)OCCCC
InChIInChI=1S/C12H18O2.C8H14O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-4-5-6-10-8(9)7(2)3/h9-11H,1,3-7H2,2H3;2,4-6H2,1,3H3
InChIKeyVMCYQBWLQMBSTQ-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.45
Rot. Bonds7

About 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate

2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate (PubChem CID 6455265) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate
PubChem CID6455265
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC2CCC1C2.C=C(C)C(=O)OCCCC
InChIInChI=1S/C12H18O2.C8H14O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-4-5-6-10-8(9)7(2)3/h9-11H,1,3-7H2,2H3;2,4-6H2,1,3H3
InChIKeyVMCYQBWLQMBSTQ-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate (CID 6455265) is 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CC2CCC1C2.C=C(C)C(=O)OCCCC.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate?
The InChIKey is VMCYQBWLQMBSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C8H14O2/c1-8(2)12(13)14-7-11-6-9-3-4-10(11)5-9;1-4-5-6-10-8(9)7(2)3/h9-11H,1,3-7H2,2H3;2,4-6H2,1,3H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate?
2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 2-methylprop-2-enoate;butyl 2-methylprop-2-enoate is sourced from PubChem (CID 6455265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).