4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane

C18H28O3 — CID 23041057

IUPAC4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
SMILESCCCCCCCC1CCOC(c2ccc(OC)cc2)O1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-17-13-14-20-18(21-17)15-9-11-16(19-2)12-10-15/h9-12,17-18H,3-8,13-14H2,1-2H3
InChIKeyWTNCBDULDJDQII-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.86
Rot. Bonds8

About 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane

4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane (PubChem CID 23041057) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane.

Molecular Properties

Compound Name4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
PubChem CID23041057
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
SMILESCCCCCCCC1CCOC(c2ccc(OC)cc2)O1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-17-13-14-20-18(21-17)15-9-11-16(19-2)12-10-15/h9-12,17-18H,3-8,13-14H2,1-2H3
InChIKeyWTNCBDULDJDQII-UHFFFAOYSA-N
XLogP4.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
2-[2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethoxy-dimethylsilane
CID 175588406
4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
CID 11414387
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
CID 23041388
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
6-butyl-3-(4-methoxyphenyl)oxan-2-one
CID 21247895
(2R,6S)-6-(4-methoxyphenyl)-2-pentyl-3,6-dihydro-2H-pyran
CID 11322929

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane?
The IUPAC name of 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane (CID 23041057) is 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane.
What is the SMILES notation for 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane?
The canonical SMILES for 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane is CCCCCCCC1CCOC(c2ccc(OC)cc2)O1.
What is the InChIKey of 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane?
The InChIKey is WTNCBDULDJDQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-7-8-17-13-14-20-18(21-17)15-9-11-16(19-2)12-10-15/h9-12,17-18H,3-8,13-14H2,1-2H3.
What are the key properties of 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane?
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane has a molecular weight of 292.42 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane is sourced from PubChem (CID 23041057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).