1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one

C14H18O3 — CID 11746575

IUPAC1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C14H18O3/c1-10(2)13(15)9-11-4-3-5-12(8-11)14-16-6-7-17-14/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyQOGIRCMWZUSMIL-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.50
Rot. Bonds4

About 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one

1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one (PubChem CID 11746575) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one
PubChem CID11746575
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C14H18O3/c1-10(2)13(15)9-11-4-3-5-12(8-11)14-16-6-7-17-14/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyQOGIRCMWZUSMIL-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one (CID 11746575) is 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1cccc(C2OCCO2)c1.
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one?
The InChIKey is QOGIRCMWZUSMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)13(15)9-11-4-3-5-12(8-11)14-16-6-7-17-14/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one?
1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 11746575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).