2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one

C14H18O3 — CID 175481481

IUPAC2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
SMILESCCCC1(c2ccccc2)OC(C)(C)OC1=O
InChIInChI=1S/C14H18O3/c1-4-10-14(11-8-6-5-7-9-11)12(15)16-13(2,3)17-14/h5-9H,4,10H2,1-3H3
InChIKeyPGTBFDRAFCPWIX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.99
Rot. Bonds3

About 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one

2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one (PubChem CID 175481481) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
PubChem CID175481481
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
SMILESCCCC1(c2ccccc2)OC(C)(C)OC1=O
InChIInChI=1S/C14H18O3/c1-4-10-14(11-8-6-5-7-9-11)12(15)16-13(2,3)17-14/h5-9H,4,10H2,1-3H3
InChIKeyPGTBFDRAFCPWIX-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one (CID 175481481) is 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one is CCCC1(c2ccccc2)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one?
The InChIKey is PGTBFDRAFCPWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-10-14(11-8-6-5-7-9-11)12(15)16-13(2,3)17-14/h5-9H,4,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one?
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one has a molecular weight of 234.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one is sourced from PubChem (CID 175481481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).