1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate

C16H26O2 — CID 164546575

IUPAC1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCCC(CCC1)CC2
InChIInChI=1S/C16H26O2/c1-13(2)15(17)18-16-10-5-3-4-7-14(9-12-16)8-6-11-16/h14H,1,3-12H2,2H3
InChIKeyIZRDPXNGTZVLSP-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.39
Rot. Bonds2

About 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate

1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate (PubChem CID 164546575) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
PubChem CID164546575
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCCC(CCC1)CC2
InChIInChI=1S/C16H26O2/c1-13(2)15(17)18-16-10-5-3-4-7-14(9-12-16)8-6-11-16/h14H,1,3-12H2,2H3
InChIKeyIZRDPXNGTZVLSP-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.39
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 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate?
The IUPAC name of 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate (CID 164546575) is 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate?
The canonical SMILES for 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCCCC(CCC1)CC2.
What is the InChIKey of 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate?
The InChIKey is IZRDPXNGTZVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)15(17)18-16-10-5-3-4-7-14(9-12-16)8-6-11-16/h14H,1,3-12H2,2H3.
What are the key properties of 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate?
1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate is sourced from PubChem (CID 164546575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).