4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one

C17H18O3 — CID 59091751

IUPAC4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one
SMILESCC(=O)CCc1ccc(C2OCCO2)c2ccccc12
InChIInChI=1S/C17H18O3/c1-12(18)6-7-13-8-9-16(17-19-10-11-20-17)15-5-3-2-4-14(13)15/h2-5,8-9,17H,6-7,10-11H2,1H3
InChIKeyORUORPYNFBMVCG-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.41
Rot. Bonds4

About 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one

4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one (PubChem CID 59091751) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one
PubChem CID59091751
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one
SMILESCC(=O)CCc1ccc(C2OCCO2)c2ccccc12
InChIInChI=1S/C17H18O3/c1-12(18)6-7-13-8-9-16(17-19-10-11-20-17)15-5-3-2-4-14(13)15/h2-5,8-9,17H,6-7,10-11H2,1H3
InChIKeyORUORPYNFBMVCG-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one?
The IUPAC name of 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one (CID 59091751) is 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one.
What is the SMILES notation for 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one?
The canonical SMILES for 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one is CC(=O)CCc1ccc(C2OCCO2)c2ccccc12.
What is the InChIKey of 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one?
The InChIKey is ORUORPYNFBMVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12(18)6-7-13-8-9-16(17-19-10-11-20-17)15-5-3-2-4-14(13)15/h2-5,8-9,17H,6-7,10-11H2,1H3.
What are the key properties of 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one?
4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one has a molecular weight of 270.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxolan-2-yl)naphthalen-1-yl]butan-2-one is sourced from PubChem (CID 59091751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).