2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol

C32H46O3 — CID 71218355

IUPAC2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
SMILESCCC(CO)(COCC1CC2CC1C1C3C=CC(C3)C21)COCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C32H46O3/c1-2-32(15-33,16-34-13-24-9-22-11-26(24)30-20-5-3-18(7-20)28(22)30)17-35-14-25-10-23-12-27(25)31-21-6-4-19(8-21)29(23)31/h3-6,18-31,33H,2,7-17H2,1H3
InChIKeyUEOHQYHUXKFRTK-UHFFFAOYSA-N
MW478.72 g/mol
LogP5.60
Rot. Bonds10

About 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol

2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol (PubChem CID 71218355) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol.

Molecular Properties

Compound Name2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
PubChem CID71218355
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
SMILESCCC(CO)(COCC1CC2CC1C1C3C=CC(C3)C21)COCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C32H46O3/c1-2-32(15-33,16-34-13-24-9-22-11-26(24)30-20-5-3-18(7-20)28(22)30)17-35-14-25-10-23-12-27(25)31-21-6-4-19(8-21)29(23)31/h3-6,18-31,33H,2,7-17H2,1H3
InChIKeyUEOHQYHUXKFRTK-UHFFFAOYSA-N
XLogP5.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol?
The IUPAC name of 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol (CID 71218355) is 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol.
What is the SMILES notation for 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol?
The canonical SMILES for 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol is CCC(CO)(COCC1CC2CC1C1C3C=CC(C3)C21)COCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol?
The InChIKey is UEOHQYHUXKFRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O3/c1-2-32(15-33,16-34-13-24-9-22-11-26(24)30-20-5-3-18(7-20)28(22)30)17-35-14-25-10-23-12-27(25)31-21-6-4-19(8-21)29(23)31/h3-6,18-31,33H,2,7-17H2,1H3.
What are the key properties of 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol?
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol has a molecular weight of 478.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol is sourced from PubChem (CID 71218355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).