1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one

C13H22O3 — CID 156680491

IUPAC1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one
SMILESCOC1CC2(C1)CC(OCC(=O)C(C)C)C2
InChIInChI=1S/C13H22O3/c1-9(2)12(14)8-16-11-6-13(7-11)4-10(5-13)15-3/h9-11H,4-8H2,1-3H3
InChIKeyJXXLAUPBERTRFI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.19
Rot. Bonds5

About 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one

1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one (PubChem CID 156680491) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one
PubChem CID156680491
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one
SMILESCOC1CC2(C1)CC(OCC(=O)C(C)C)C2
InChIInChI=1S/C13H22O3/c1-9(2)12(14)8-16-11-6-13(7-11)4-10(5-13)15-3/h9-11H,4-8H2,1-3H3
InChIKeyJXXLAUPBERTRFI-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
CID 79396046
1-cyclobutyloxy-3-methylbutan-2-one
CID 79396416
3-methyl-1-(oxan-4-yloxy)butan-2-one
CID 79396131
1-(3-methoxycyclobutyl)-3-methylbutan-2-one
CID 159895021
1-(3-ethylcyclohexyl)oxy-3-methylbutan-2-one
CID 79396137
6-methoxyspiro[3.3]heptane-2-thiol
CID 155973495
3-methoxy-1-(3-methylbutyl)cyclobutan-1-ol
CID 106823575
2-(3,3-difluorocyclobutyl)oxyacetic acid
CID 146048587
methyl 1-(butan-2-ylamino)-3-methoxycyclobutane-1-carboxylate
CID 106822708
1-(butan-2-ylamino)-3-methoxycyclobutane-1-carboxylic acid
CID 106822706
1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one
CID 158895889
2-(1-hydroxy-3-methoxycyclobutyl)butanoic acid
CID 106824095

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one?
The IUPAC name of 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one (CID 156680491) is 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one?
The canonical SMILES for 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one is COC1CC2(C1)CC(OCC(=O)C(C)C)C2.
What is the InChIKey of 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one?
The InChIKey is JXXLAUPBERTRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)12(14)8-16-11-6-13(7-11)4-10(5-13)15-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one?
1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyspiro[3.3]heptan-2-yl)oxy-3-methylbutan-2-one is sourced from PubChem (CID 156680491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).