1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one

C13H24O3 — CID 116748551

IUPAC1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
SMILESCOC1(C(=O)CCC(C)(C)C)CCOCC1
InChIInChI=1S/C13H24O3/c1-12(2,3)6-5-11(14)13(15-4)7-9-16-10-8-13/h5-10H2,1-4H3
InChIKeyQCWGRJWGQRTULD-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one

1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one (PubChem CID 116748551) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
PubChem CID116748551
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
SMILESCOC1(C(=O)CCC(C)(C)C)CCOCC1
InChIInChI=1S/C13H24O3/c1-12(2,3)6-5-11(14)13(15-4)7-9-16-10-8-13/h5-10H2,1-4H3
InChIKeyQCWGRJWGQRTULD-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(4-methoxyoxan-4-yl)pent-4-en-1-one
CID 116748516
1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
CID 116748604
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
CID 116748548
1-(4-methoxyoxan-4-yl)-2-propoxyethanone
CID 116748657
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
1-[1-(dimethylamino)cycloheptyl]-4,4-dimethylpentan-1-one
CID 79074042
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928
(3-methoxyoxolan-3-yl)-(oxan-4-yl)methanone
CID 131001089
4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
CID 58052435

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one (CID 116748551) is 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one is COC1(C(=O)CCC(C)(C)C)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one?
The InChIKey is QCWGRJWGQRTULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2,3)6-5-11(14)13(15-4)7-9-16-10-8-13/h5-10H2,1-4H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one?
1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 116748551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).