2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane

C19H28O2 — CID 107668992

IUPAC2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane
SMILESCCC(C)c1ccc(OCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C19H28O2/c1-3-15(2)16-6-8-17(9-7-16)20-14-18-10-13-19(21-18)11-4-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyPDDDLKWYSVFNNA-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.07
Rot. Bonds5

About 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane

2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane (PubChem CID 107668992) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane
PubChem CID107668992
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane
SMILESCCC(C)c1ccc(OCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C19H28O2/c1-3-15(2)16-6-8-17(9-7-16)20-14-18-10-13-19(21-18)11-4-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyPDDDLKWYSVFNNA-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896304
2-[(4-ethylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901507
1-[4-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanone
CID 102846311
[5-[(4-butan-2-ylphenoxy)methyl]oxolan-2-yl]methanamine
CID 107668362
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896328
(1S)-1-[3-methyl-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898677
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-1-ol
CID 104889581
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 104889478
4-(1-oxaspiro[4.5]decan-2-ylmethoxy)benzenecarboximidamide
CID 102898340
2-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898755
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
1-[2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898614

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane (CID 107668992) is 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane is CCC(C)c1ccc(OCC2CCC3(CCCC3)O2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is PDDDLKWYSVFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-15(2)16-6-8-17(9-7-16)20-14-18-10-13-19(21-18)11-4-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane?
2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 288.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)methyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 107668992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).