5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one

C18H25ClO3 — CID 70682598

IUPAC5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCC1(c2cccc(Cl)c2)OC(C)(C)OC1=O
InChIInChI=1S/C18H25ClO3/c1-4-5-6-7-8-12-18(14-10-9-11-15(19)13-14)16(20)21-17(2,3)22-18/h9-11,13H,4-8,12H2,1-3H3
InChIKeyNGDNOLDIJXVHKH-UHFFFAOYSA-N
MW324.85 g/mol
LogP5.21
Rot. Bonds7

About 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one

5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 70682598) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID70682598
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCC1(c2cccc(Cl)c2)OC(C)(C)OC1=O
InChIInChI=1S/C18H25ClO3/c1-4-5-6-7-8-12-18(14-10-9-11-15(19)13-14)16(20)21-17(2,3)22-18/h9-11,13H,4-8,12H2,1-3H3
InChIKeyNGDNOLDIJXVHKH-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one (CID 70682598) is 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one is CCCCCCCC1(c2cccc(Cl)c2)OC(C)(C)OC1=O.
What is the InChIKey of 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is NGDNOLDIJXVHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-4-5-6-7-8-12-18(14-10-9-11-15(19)13-14)16(20)21-17(2,3)22-18/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one?
5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 324.85 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 70682598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).