5-hydroxyheptan-2-one

C7H14O2 — CID 54086231

IUPAC5-hydroxyheptan-2-one
SMILESCCC(O)CCC(C)=O
InChIInChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyMQRALIJAASQPNT-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.13
Rot. Bonds4

About 5-hydroxyheptan-2-one

5-hydroxyheptan-2-one (PubChem CID 54086231) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 5-hydroxyheptan-2-one.

Molecular Properties

Compound Name5-hydroxyheptan-2-one
PubChem CID54086231
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name5-hydroxyheptan-2-one
SMILESCCC(O)CCC(C)=O
InChIInChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyMQRALIJAASQPNT-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyheptan-2-one?
The IUPAC name of 5-hydroxyheptan-2-one (CID 54086231) is 5-hydroxyheptan-2-one.
What is the SMILES notation for 5-hydroxyheptan-2-one?
The canonical SMILES for 5-hydroxyheptan-2-one is CCC(O)CCC(C)=O.
What is the InChIKey of 5-hydroxyheptan-2-one?
The InChIKey is MQRALIJAASQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-7(9)5-4-6(2)8/h7,9H,3-5H2,1-2H3.
What are the key properties of 5-hydroxyheptan-2-one?
5-hydroxyheptan-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyheptan-2-one is sourced from PubChem (CID 54086231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).