5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H26O4 — CID 132539771

IUPAC5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCc1ccc(C(C)(C)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H26O4/c1-6-7-8-13-9-11-14(12-10-13)18(2,3)15-16(20)22-19(4,5)23-17(15)21/h9-12,15H,6-8H2,1-5H3
InChIKeyAMMRGUNWEZMMRO-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.76
Rot. Bonds5

About 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 132539771) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID132539771
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCc1ccc(C(C)(C)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H26O4/c1-6-7-8-13-9-11-14(12-10-13)18(2,3)15-16(20)22-19(4,5)23-17(15)21/h9-12,15H,6-8H2,1-5H3
InChIKeyAMMRGUNWEZMMRO-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
1-tert-butyl-4-undecylbenzene
CID 162402478
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
2-(4-butylphenyl)-2-methylpropanamide
CID 70289793
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132539772
1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
CID 134339617
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1-butyl-4-(triethoxymethyl)benzene
CID 166447467

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 132539771) is 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCc1ccc(C(C)(C)C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AMMRGUNWEZMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-7-8-13-9-11-14(12-10-13)18(2,3)15-16(20)22-19(4,5)23-17(15)21/h9-12,15H,6-8H2,1-5H3.
What are the key properties of 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 318.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132539771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).