3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol

C20H34O3 — CID 123524420

IUPAC3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol
SMILESCC(C)(CCO)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C20H34O3/c1-19(2,11-13-21)22-14-12-20(3,4)23-15-18-16-9-7-5-6-8-10-17(16)18/h16-18,21H,7-15H2,1-4H3
InChIKeyPAWYQLMTEAEXQS-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.79
Rot. Bonds9

About 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol

3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol (PubChem CID 123524420) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol
PubChem CID123524420
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol
SMILESCC(C)(CCO)OCCC(C)(C)OCC1C2CCC#CCCC21
InChIInChI=1S/C20H34O3/c1-19(2,11-13-21)22-14-12-20(3,4)23-15-18-16-9-7-5-6-8-10-17(16)18/h16-18,21H,7-15H2,1-4H3
InChIKeyPAWYQLMTEAEXQS-UHFFFAOYSA-N
XLogP3.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol?
The IUPAC name of 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol (CID 123524420) is 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol?
The canonical SMILES for 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol is CC(C)(CCO)OCCC(C)(C)OCC1C2CCC#CCCC21.
What is the InChIKey of 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol?
The InChIKey is PAWYQLMTEAEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-19(2,11-13-21)22-14-12-20(3,4)23-15-18-16-9-7-5-6-8-10-17(16)18/h16-18,21H,7-15H2,1-4H3.
What are the key properties of 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol?
3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol has a molecular weight of 322.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutan-1-ol is sourced from PubChem (CID 123524420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).