5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H24O5 — CID 132539772

IUPAC5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CCCCCC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H24O5/c1-18(2)22-16(19)15(17(20)23-18)8-6-4-5-7-13-9-11-14(21-3)12-10-13/h9-12,15H,4-8H2,1-3H3
InChIKeyQSZGBKTYENLNQJ-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.25
Rot. Bonds7

About 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 132539772) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID132539772
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CCCCCC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H24O5/c1-18(2)22-16(19)15(17(20)23-18)8-6-4-5-7-13-9-11-14(21-3)12-10-13/h9-12,15H,4-8H2,1-3H3
InChIKeyQSZGBKTYENLNQJ-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
5-(4-methoxyphenyl)pentan-1-amine
CID 11507342
10-(4-methoxyphenyl)decan-1-amine
CID 70566558
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
5-[2-(4-methoxyphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 25216337
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
5-[(4-methoxyphenyl)diazenyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 71331861
ethane;1-methoxy-4-(4-methoxybutyl)benzene
CID 143283222
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 132539772) is 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(CCCCCC2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QSZGBKTYENLNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(2)22-16(19)15(17(20)23-18)8-6-4-5-7-13-9-11-14(21-3)12-10-13/h9-12,15H,4-8H2,1-3H3.
What are the key properties of 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 320.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132539772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).