1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one

C11H16O3 — CID 45101558

IUPAC1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one
SMILESCCCCC(CO)C(=O)c1ccco1
InChIInChI=1S/C11H16O3/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3
InChIKeyCBUPULNKENZHEZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.26
Rot. Bonds6

About 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one

1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one (PubChem CID 45101558) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one
PubChem CID45101558
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one
SMILESCCCCC(CO)C(=O)c1ccco1
InChIInChI=1S/C11H16O3/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3
InChIKeyCBUPULNKENZHEZ-UHFFFAOYSA-N
XLogP2.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one?
The IUPAC name of 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one (CID 45101558) is 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one.
What is the SMILES notation for 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one?
The canonical SMILES for 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one is CCCCC(CO)C(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one?
The InChIKey is CBUPULNKENZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-5-9(8-12)11(13)10-6-4-7-14-10/h4,6-7,9,12H,2-3,5,8H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one?
1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one has a molecular weight of 196.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one is sourced from PubChem (CID 45101558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).