4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride

C16H21ClO3 — CID 14745755

IUPAC4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
SMILESCCCCCC1COC(c2ccc(C(=O)Cl)cc2)OC1
InChIInChI=1S/C16H21ClO3/c1-2-3-4-5-12-10-19-16(20-11-12)14-8-6-13(7-9-14)15(17)18/h6-9,12,16H,2-5,10-11H2,1H3
InChIKeyPVVYPCNCYFHXBV-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.31
Rot. Bonds6

About 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride

4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride (PubChem CID 14745755) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
PubChem CID14745755
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
SMILESCCCCCC1COC(c2ccc(C(=O)Cl)cc2)OC1
InChIInChI=1S/C16H21ClO3/c1-2-3-4-5-12-10-19-16(20-11-12)14-8-6-13(7-9-14)15(17)18/h6-9,12,16H,2-5,10-11H2,1H3
InChIKeyPVVYPCNCYFHXBV-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-pentyloxan-2-yl)benzoyl chloride
CID 21247967
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
CID 54118062
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
CID 20599688

Frequently Asked Questions

What is the IUPAC name of 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride?
The IUPAC name of 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride (CID 14745755) is 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride is CCCCCC1COC(c2ccc(C(=O)Cl)cc2)OC1.
What is the InChIKey of 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride?
The InChIKey is PVVYPCNCYFHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-2-3-4-5-12-10-19-16(20-11-12)14-8-6-13(7-9-14)15(17)18/h6-9,12,16H,2-5,10-11H2,1H3.
What are the key properties of 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride?
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride has a molecular weight of 296.79 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride is sourced from PubChem (CID 14745755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).