2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid

C15H18O5 — CID 139828857

IUPAC2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid
SMILESO=C(O)CC1C(CC(=O)O)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H18O5/c16-10(17)4-8-9(5-11(18)19)15-13-7-2-1-6(3-7)12(13)14(8)20-15/h1-2,6-9,12-15H,3-5H2,(H,16,17)(H,18,19)
InChIKeyHPIQUZCYQPRMEP-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.39
Rot. Bonds4

About 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid

2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid (PubChem CID 139828857) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid
PubChem CID139828857
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid
SMILESO=C(O)CC1C(CC(=O)O)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H18O5/c16-10(17)4-8-9(5-11(18)19)15-13-7-2-1-6(3-7)12(13)14(8)20-15/h1-2,6-9,12-15H,3-5H2,(H,16,17)(H,18,19)
InChIKeyHPIQUZCYQPRMEP-UHFFFAOYSA-N
XLogP1.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid?
The IUPAC name of 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid (CID 139828857) is 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid.
What is the SMILES notation for 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid?
The canonical SMILES for 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid is O=C(O)CC1C(CC(=O)O)C2OC1C1C3C=CC(C3)C21.
What is the InChIKey of 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid?
The InChIKey is HPIQUZCYQPRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c16-10(17)4-8-9(5-11(18)19)15-13-7-2-1-6(3-7)12(13)14(8)20-15/h1-2,6-9,12-15H,3-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid?
2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid has a molecular weight of 278.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid is sourced from PubChem (CID 139828857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).