1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate

C14H18O2 — CID 101150225

IUPAC1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate
SMILESCC(=O)OC12CCC(C1)C1C3=CCC(C3)C12
InChIInChI=1S/C14H18O2/c1-8(15)16-14-5-4-11(7-14)12-9-2-3-10(6-9)13(12)14/h2,10-13H,3-7H2,1H3
InChIKeyFWSQSHCTHOEVEG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.68
Rot. Bonds1

About 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate

1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate (PubChem CID 101150225) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate.

Molecular Properties

Compound Name1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate
PubChem CID101150225
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate
SMILESCC(=O)OC12CCC(C1)C1C3=CCC(C3)C12
InChIInChI=1S/C14H18O2/c1-8(15)16-14-5-4-11(7-14)12-9-2-3-10(6-9)13(12)14/h2,10-13H,3-7H2,1H3
InChIKeyFWSQSHCTHOEVEG-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopropyl) acetate
CID 91131251
(7-hydroxy-5,7-dimethyl-1-tricyclo[3.3.1.03,9]nonanyl) acetate
CID 147768354
(2-ethyl-1-bicyclo[2.2.1]heptanyl) acetate
CID 68741110
tricyclo[3.2.1.03,8]oct-1(7)-ene
CID 123400934
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(4-ethyl-9-hydroxy-4-tricyclo[6.2.1.02,7]undecanyl) acetate
CID 20736113
[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate
CID 59481073
(1-aminocyclopropyl) acetate;hydrochloride
CID 118035296
dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 10262476

Frequently Asked Questions

What is the IUPAC name of 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate?
The IUPAC name of 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate (CID 101150225) is 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate.
What is the SMILES notation for 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate?
The canonical SMILES for 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate is CC(=O)OC12CCC(C1)C1C3=CCC(C3)C12.
What is the InChIKey of 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate?
The InChIKey is FWSQSHCTHOEVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-8(15)16-14-5-4-11(7-14)12-9-2-3-10(6-9)13(12)14/h2,10-13H,3-7H2,1H3.
What are the key properties of 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate?
1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate has a molecular weight of 218.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracyclo[6.2.1.13,6.02,7]dodec-5-enyl acetate is sourced from PubChem (CID 101150225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).