(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate

C14H22O2 — CID 18336102

IUPAC(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-9(2)12(15)16-14(5)7-6-10-8-11(14)13(10,3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyWIDBCEQJYCKILD-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds2

About (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate

(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 18336102) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate
PubChem CID18336102
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC2CC1C2(C)C
InChIInChI=1S/C14H22O2/c1-9(2)12(15)16-14(5)7-6-10-8-11(14)13(10,3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyWIDBCEQJYCKILD-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
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 (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate (CID 18336102) is (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCC2CC1C2(C)C.
What is the InChIKey of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is WIDBCEQJYCKILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)12(15)16-14(5)7-6-10-8-11(14)13(10,3)4/h10-11H,1,6-8H2,2-5H3.
What are the key properties of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate?
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 18336102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).