propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H24O3 — CID 141353382

IUPACpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCCOCOC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O3/c1-2-5-19-9-20-17(18)14-8-12-7-13(14)16-11-4-3-10(6-11)15(12)16/h3-4,10-16H,2,5-9H2,1H3
InChIKeyVMBVBWWEYQVZEK-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.01
Rot. Bonds5

About propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 141353382) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namepropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID141353382
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namepropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCCOCOC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O3/c1-2-5-19-9-20-17(18)14-8-12-7-13(14)16-11-4-3-10(6-11)15(12)16/h3-4,10-16H,2,5-9H2,1H3
InChIKeyVMBVBWWEYQVZEK-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139967533
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
(4-propan-2-ylcyclohexyl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 89094115
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23517407
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 139919678
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172678632
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129

Frequently Asked Questions

What is the IUPAC name of propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 141353382) is propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCCOCOC(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is VMBVBWWEYQVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-5-19-9-20-17(18)14-8-12-7-13(14)16-11-4-3-10(6-11)15(12)16/h3-4,10-16H,2,5-9H2,1H3.
What are the key properties of propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 141353382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).