(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate

C16H18O2 — CID 66990795

IUPAC(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC12CCC(CC1c1ccccc1)C2
InChIInChI=1S/C16H18O2/c1-2-15(17)18-16-9-8-12(11-16)10-14(16)13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2
InChIKeyMFONXUKGEQQDDN-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.44
Rot. Bonds3

About (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate

(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 66990795) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID66990795
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC12CCC(CC1c1ccccc1)C2
InChIInChI=1S/C16H18O2/c1-2-15(17)18-16-9-8-12(11-16)10-14(16)13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2
InChIKeyMFONXUKGEQQDDN-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 66990795) is (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC12CCC(CC1c1ccccc1)C2.
What is the InChIKey of (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is MFONXUKGEQQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-15(17)18-16-9-8-12(11-16)10-14(16)13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2.
What are the key properties of (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate?
(2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 66990795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).