1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C22H34O3 — CID 172678632

IUPAC1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCCC(COC(C)(C)C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H34O3/c1-5-6-16(12-24-22(2,3)4)25-21(23)18-11-15-10-17(18)20-14-8-7-13(9-14)19(15)20/h7-8,13-20H,5-6,9-12H2,1-4H3
InChIKeyABVLGKJRVMSCSM-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.61
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172678632) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172678632
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCCC(COC(C)(C)C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C22H34O3/c1-5-6-16(12-24-22(2,3)4)25-21(23)18-11-15-10-17(18)20-14-8-7-13(9-14)19(15)20/h7-8,13-20H,5-6,9-12H2,1-4H3
InChIKeyABVLGKJRVMSCSM-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
1-cyclooctyloxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172815465
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
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
N,N-diethoxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxamide
CID 139919678
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172678632) is 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCCC(COC(C)(C)C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ABVLGKJRVMSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-6-16(12-24-22(2,3)4)25-21(23)18-11-15-10-17(18)20-14-8-7-13(9-14)19(15)20/h7-8,13-20H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]pentan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172678632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).