(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C14H22O2 — CID 18786802

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C14H22O2/c1-9(2)11(15)16-12-13(3,4)10-6-7-14(12,5)8-10/h10,12H,1,6-8H2,2-5H3
InChIKeyJHTYLSNGWRSOLE-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds2

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 18786802) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID18786802
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C14H22O2/c1-9(2)11(15)16-12-13(3,4)10-6-7-14(12,5)8-10/h10,12H,1,6-8H2,2-5H3
InChIKeyJHTYLSNGWRSOLE-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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Related Compounds

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 86119234
trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
CID 101216321
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
CID 102122902
(2,2,3-trimethyl-4-tricyclo[4.2.0.01,3]octanyl) 2-methylprop-2-enoate
CID 129103079
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 141031450
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
CID 101152253
1,3,3-trimethyl-2-(3-methylbutan-2-yloxy)bicyclo[2.2.1]heptane
CID 71217404

Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 18786802) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is JHTYLSNGWRSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)11(15)16-12-13(3,4)10-6-7-14(12,5)8-10/h10,12H,1,6-8H2,2-5H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]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 (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 18786802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).