(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone

C15H20O3 — CID 62799391

IUPAC(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone
SMILESCCC(C)c1ccc(C(=O)C2COCCO2)cc1
InChIInChI=1S/C15H20O3/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-10-17-8-9-18-14/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyLJOYUJWABCRDCZ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds4

About (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone

(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone (PubChem CID 62799391) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone
PubChem CID62799391
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone
SMILESCCC(C)c1ccc(C(=O)C2COCCO2)cc1
InChIInChI=1S/C15H20O3/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-10-17-8-9-18-14/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyLJOYUJWABCRDCZ-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butan-2-ylphenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62800261
N-[(4-butan-2-ylphenyl)methyl]oxolane-2-carboxamide
CID 110780449
3-(4-butan-2-ylbenzoyl)cyclopentane-1-carboxylic acid
CID 103551694
1-(4-butan-2-ylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154915
(4-chlorophenyl)-(1,3-dioxolan-4-yl)methanone
CID 14675569
2,3-dihydro-1-benzofuran-5-yl(1,4-dioxan-2-yl)methanone
CID 62799399
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-1,4-dioxane-2-carboxylate
CID 94097158
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
4-butan-2-ylbenzohydrazide
CID 83386529
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
dibenzofuran-2-yl(1,4-dioxan-2-yl)methanone
CID 62799394
1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
CID 107891217

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone?
The IUPAC name of (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone (CID 62799391) is (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone is CCC(C)c1ccc(C(=O)C2COCCO2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone?
The InChIKey is LJOYUJWABCRDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-11(2)12-4-6-13(7-5-12)15(16)14-10-17-8-9-18-14/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone?
(4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone has a molecular weight of 248.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 62799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).