3-(hydroxymethyl)heptan-2-one

C8H16O2 — CID 5362561

IUPAC3-(hydroxymethyl)heptan-2-one
SMILESCCCCC(CO)C(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChIKeyMHOXVRWQBOAOAU-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds5

About 3-(hydroxymethyl)heptan-2-one

3-(hydroxymethyl)heptan-2-one (PubChem CID 5362561) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)heptan-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)heptan-2-one
PubChem CID5362561
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-(hydroxymethyl)heptan-2-one
SMILESCCCCC(CO)C(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChIKeyMHOXVRWQBOAOAU-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)heptan-2-one?
The IUPAC name of 3-(hydroxymethyl)heptan-2-one (CID 5362561) is 3-(hydroxymethyl)heptan-2-one.
What is the SMILES notation for 3-(hydroxymethyl)heptan-2-one?
The canonical SMILES for 3-(hydroxymethyl)heptan-2-one is CCCCC(CO)C(C)=O.
What is the InChIKey of 3-(hydroxymethyl)heptan-2-one?
The InChIKey is MHOXVRWQBOAOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)heptan-2-one?
3-(hydroxymethyl)heptan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)heptan-2-one is sourced from PubChem (CID 5362561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).