4-hydroxyheptan-2-one

C7H14O2 — CID 10877152

IUPAC4-hydroxyheptan-2-one
SMILESCCCC(O)CC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyQSJHFVISBQRPRU-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.13
Rot. Bonds4

About 4-hydroxyheptan-2-one

4-hydroxyheptan-2-one (PubChem CID 10877152) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-hydroxyheptan-2-one.

Molecular Properties

Compound Name4-hydroxyheptan-2-one
PubChem CID10877152
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4-hydroxyheptan-2-one
SMILESCCCC(O)CC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h7,9H,3-5H2,1-2H3
InChIKeyQSJHFVISBQRPRU-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 4-hydroxyheptan-2-one?
The IUPAC name of 4-hydroxyheptan-2-one (CID 10877152) is 4-hydroxyheptan-2-one.
What is the SMILES notation for 4-hydroxyheptan-2-one?
The canonical SMILES for 4-hydroxyheptan-2-one is CCCC(O)CC(C)=O.
What is the InChIKey of 4-hydroxyheptan-2-one?
The InChIKey is QSJHFVISBQRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-7(9)5-6(2)8/h7,9H,3-5H2,1-2H3.
What are the key properties of 4-hydroxyheptan-2-one?
4-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 4-hydroxyheptan-2-one is sourced from PubChem (CID 10877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).