1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one

C19H24O2 — CID 58452026

IUPAC1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one
SMILESCC(C)(C)CCC(=O)CCc1cccc(-c2ccco2)c1
InChIInChI=1S/C19H24O2/c1-19(2,3)12-11-17(20)10-9-15-6-4-7-16(14-15)18-8-5-13-21-18/h4-8,13-14H,9-12H2,1-3H3
InChIKeyZPODUMHOAJFOAB-UHFFFAOYSA-N
MW284.40 g/mol
LogP5.27
Rot. Bonds6

About 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one

1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one (PubChem CID 58452026) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one
PubChem CID58452026
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one
SMILESCC(C)(C)CCC(=O)CCc1cccc(-c2ccco2)c1
InChIInChI=1S/C19H24O2/c1-19(2,3)12-11-17(20)10-9-15-6-4-7-16(14-15)18-8-5-13-21-18/h4-8,13-14H,9-12H2,1-3H3
InChIKeyZPODUMHOAJFOAB-UHFFFAOYSA-N
XLogP5.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one?
The IUPAC name of 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one (CID 58452026) is 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one.
What is the SMILES notation for 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one?
The canonical SMILES for 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one is CC(C)(C)CCC(=O)CCc1cccc(-c2ccco2)c1.
What is the InChIKey of 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one?
The InChIKey is ZPODUMHOAJFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-19(2,3)12-11-17(20)10-9-15-6-4-7-16(14-15)18-8-5-13-21-18/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one?
1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one has a molecular weight of 284.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)phenyl]-6,6-dimethylheptan-3-one is sourced from PubChem (CID 58452026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).