1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate

C16H24O4 — CID 86759008

IUPAC1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
SMILESC=C.C=CC(=O)OC12CCC(CC1)C2.C=COC(C)=O
InChIInChI=1S/C10H14O2.C4H6O2.C2H4/c1-2-9(11)12-10-5-3-8(7-10)4-6-10;1-3-6-4(2)5;1-2/h2,8H,1,3-7H2;3H,1H2,2H3;1-2H2
InChIKeyDRUTWGRUFYOVOZ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.54
Rot. Bonds3

About 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate

1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate (PubChem CID 86759008) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
PubChem CID86759008
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
SMILESC=C.C=CC(=O)OC12CCC(CC1)C2.C=COC(C)=O
InChIInChI=1S/C10H14O2.C4H6O2.C2H4/c1-2-9(11)12-10-5-3-8(7-10)4-6-10;1-3-6-4(2)5;1-2/h2,8H,1,3-7H2;3H,1H2,2H3;1-2H2
InChIKeyDRUTWGRUFYOVOZ-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate (CID 86759008) is 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate is C=C.C=CC(=O)OC12CCC(CC1)C2.C=COC(C)=O.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate?
The InChIKey is DRUTWGRUFYOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C4H6O2.C2H4/c1-2-9(11)12-10-5-3-8(7-10)4-6-10;1-3-6-4(2)5;1-2/h2,8H,1,3-7H2;3H,1H2,2H3;1-2H2.
What are the key properties of 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate?
1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate has a molecular weight of 280.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate is sourced from PubChem (CID 86759008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).