1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane

C19H27ClO — CID 66345050

IUPAC1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane
SMILESCC(C)(C)c1ccc(OC2CC(Cl)C23CCCCC3)cc1
InChIInChI=1S/C19H27ClO/c1-18(2,3)14-7-9-15(10-8-14)21-17-13-16(20)19(17)11-5-4-6-12-19/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyHDZJCJXPETYTBO-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.69
Rot. Bonds2

About 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane

1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane (PubChem CID 66345050) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane
PubChem CID66345050
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane
SMILESCC(C)(C)c1ccc(OC2CC(Cl)C23CCCCC3)cc1
InChIInChI=1S/C19H27ClO/c1-18(2,3)14-7-9-15(10-8-14)21-17-13-16(20)19(17)11-5-4-6-12-19/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyHDZJCJXPETYTBO-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane (CID 66345050) is 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane is CC(C)(C)c1ccc(OC2CC(Cl)C23CCCCC3)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane?
The InChIKey is HDZJCJXPETYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO/c1-18(2,3)14-7-9-15(10-8-14)21-17-13-16(20)19(17)11-5-4-6-12-19/h7-10,16-17H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane?
1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane has a molecular weight of 306.88 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-chlorospiro[3.5]nonane is sourced from PubChem (CID 66345050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).