(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H26O2 — CID 18346400

IUPAC(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)C2CCC(C2)C1(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C18H26O2/c1-17(2)13-6-7-14(10-13)18(17,3)20-16(19)15-9-11-4-5-12(15)8-11/h4-5,11-15H,6-10H2,1-3H3
InChIKeyKHWMOBDCLPEKNS-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.96
Rot. Bonds2

About (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18346400) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18346400
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)C2CCC(C2)C1(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C18H26O2/c1-17(2)13-6-7-14(10-13)18(17,3)20-16(19)15-9-11-4-5-12(15)8-11/h4-5,11-15H,6-10H2,1-3H3
InChIKeyKHWMOBDCLPEKNS-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
(1-cyclopentylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136903
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124638032
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
(1-cyclohexylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136893
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
trimethylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14391647
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18346400) is (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)C2CCC(C2)C1(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KHWMOBDCLPEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-17(2)13-6-7-14(10-13)18(17,3)20-16(19)15-9-11-4-5-12(15)8-11/h4-5,11-15H,6-10H2,1-3H3.
What are the key properties of (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18346400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).