3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate

C21H26O2 — CID 57365969

IUPAC3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCC12CCC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2/c22-20(7-6-16-4-2-1-3-5-16)23-15-21-9-8-17-10-18(13-21)12-19(11-17)14-21/h1-7,17-19H,8-15H2
InChIKeyLYSQUAREXFWZCX-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.85
Rot. Bonds4

About 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate

3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate (PubChem CID 57365969) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
PubChem CID57365969
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCC12CCC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2/c22-20(7-6-16-4-2-1-3-5-16)23-15-21-9-8-17-10-18(13-21)12-19(11-17)14-21/h1-7,17-19H,8-15H2
InChIKeyLYSQUAREXFWZCX-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.85
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 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate?
The IUPAC name of 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate (CID 57365969) is 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate.
What is the SMILES notation for 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate?
The canonical SMILES for 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCC12CCC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate?
The InChIKey is LYSQUAREXFWZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c22-20(7-6-16-4-2-1-3-5-16)23-15-21-9-8-17-10-18(13-21)12-19(11-17)14-21/h1-7,17-19H,8-15H2.
What are the key properties of 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate?
3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate has a molecular weight of 310.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricyclo[4.3.1.13,8]undecanylmethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 57365969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).