(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate

C16H22O2 — CID 148770433

IUPAC(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)C2CC3CC4C1CC4(C3)C2
InChIInChI=1S/C16H22O2/c1-3-14(17)18-16(4-2)11-5-10-6-12-13(16)9-15(12,7-10)8-11/h3,10-13H,1,4-9H2,2H3
InChIKeyOIHHYLHLOCAEKW-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.32
Rot. Bonds3

About (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate

(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate (PubChem CID 148770433) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate.

Molecular Properties

Compound Name(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate
PubChem CID148770433
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)C2CC3CC4C1CC4(C3)C2
InChIInChI=1S/C16H22O2/c1-3-14(17)18-16(4-2)11-5-10-6-12-13(16)9-15(12,7-10)8-11/h3,10-13H,1,4-9H2,2H3
InChIKeyOIHHYLHLOCAEKW-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.32
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 (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate?
The IUPAC name of (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate (CID 148770433) is (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate.
What is the SMILES notation for (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate?
The canonical SMILES for (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate is C=CC(=O)OC1(CC)C2CC3CC4C1CC4(C3)C2.
What is the InChIKey of (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate?
The InChIKey is OIHHYLHLOCAEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-14(17)18-16(4-2)11-5-10-6-12-13(16)9-15(12,7-10)8-11/h3,10-13H,1,4-9H2,2H3.
What are the key properties of (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate?
(7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-7-tetracyclo[4.3.1.11,4.02,8]undecanyl) prop-2-enoate is sourced from PubChem (CID 148770433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).