[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate

C18H32O5S — CID 89348285

IUPAC[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate
SMILESCC(CCOC(C)(C)CCOS(C)(=O)=O)OCC1CC2C=CC1C2
InChIInChI=1S/C18H32O5S/c1-14(21-13-17-12-15-5-6-16(17)11-15)7-9-22-18(2,3)8-10-23-24(4,19)20/h5-6,14-17H,7-13H2,1-4H3
InChIKeyBSZNQCJPJOKTAY-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.16
Rot. Bonds11

About [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate

[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate (PubChem CID 89348285) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate
PubChem CID89348285
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate
SMILESCC(CCOC(C)(C)CCOS(C)(=O)=O)OCC1CC2C=CC1C2
InChIInChI=1S/C18H32O5S/c1-14(21-13-17-12-15-5-6-16(17)11-15)7-9-22-18(2,3)8-10-23-24(4,19)20/h5-6,14-17H,7-13H2,1-4H3
InChIKeyBSZNQCJPJOKTAY-UHFFFAOYSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate?
The IUPAC name of [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate (CID 89348285) is [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate?
The canonical SMILES for [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate is CC(CCOC(C)(C)CCOS(C)(=O)=O)OCC1CC2C=CC1C2.
What is the InChIKey of [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate?
The InChIKey is BSZNQCJPJOKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5S/c1-14(21-13-17-12-15-5-6-16(17)11-15)7-9-22-18(2,3)8-10-23-24(4,19)20/h5-6,14-17H,7-13H2,1-4H3.
What are the key properties of [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate?
[3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate has a molecular weight of 360.52 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butoxy]-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 89348285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).