4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane

C14H15ClO2 — CID 135359351

IUPAC4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CC1OC(C)(C)OC1Cc1ccccc1Cl
InChIInChI=1S/C14H15ClO2/c1-4-12-13(17-14(2,3)16-12)9-10-7-5-6-8-11(10)15/h1,5-8,12-13H,9H2,2-3H3
InChIKeyGJBRJZGSMNQJGQ-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.04
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane

4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 135359351) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
PubChem CID135359351
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CC1OC(C)(C)OC1Cc1ccccc1Cl
InChIInChI=1S/C14H15ClO2/c1-4-12-13(17-14(2,3)16-12)9-10-7-5-6-8-11(10)15/h1,5-8,12-13H,9H2,2-3H3
InChIKeyGJBRJZGSMNQJGQ-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane (CID 135359351) is 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane is C#CC1OC(C)(C)OC1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GJBRJZGSMNQJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-4-12-13(17-14(2,3)16-12)9-10-7-5-6-8-11(10)15/h1,5-8,12-13H,9H2,2-3H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane?
4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 250.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 135359351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).