3-hydroxy-3-(hydroxymethyl)heptan-2-one

C8H16O3 — CID 118643161

IUPAC3-hydroxy-3-(hydroxymethyl)heptan-2-one
SMILESCCCCC(O)(CO)C(C)=O
InChIInChI=1S/C8H16O3/c1-3-4-5-8(11,6-9)7(2)10/h9,11H,3-6H2,1-2H3
InChIKeyPXKPNDDWJSYLPE-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.49
Rot. Bonds5

About 3-hydroxy-3-(hydroxymethyl)heptan-2-one

3-hydroxy-3-(hydroxymethyl)heptan-2-one (PubChem CID 118643161) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 3-hydroxy-3-(hydroxymethyl)heptan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(hydroxymethyl)heptan-2-one
PubChem CID118643161
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name3-hydroxy-3-(hydroxymethyl)heptan-2-one
SMILESCCCCC(O)(CO)C(C)=O
InChIInChI=1S/C8H16O3/c1-3-4-5-8(11,6-9)7(2)10/h9,11H,3-6H2,1-2H3
InChIKeyPXKPNDDWJSYLPE-UHFFFAOYSA-N
XLogP0.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-3-hydroxyheptan-2-one
CID 11521205
3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
3-hydroxy-3-(methoxymethyl)heptan-2-one
CID 88711785
2-hydroxy-2-(hydroxymethyl)octanamide
CID 87546274
2-hydroxy-2-(hydroxymethyl)decanamide
CID 87546710
sodium;hydride;phosphono 2-hydroxy-2-(hydroxymethyl)hexanoate
CID 173402767
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-ethyl-2-hydroxyhexanamide
CID 18943167
3-amino-3-butylheptan-2-one
CID 59925813
2-hydroxy-2-pentylheptanoic acid
CID 18462857
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
5,7-dihydroxy-5,7-bis(2,2,2-trifluoroethyl)undecan-6-one
CID 139651146

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(hydroxymethyl)heptan-2-one?
The IUPAC name of 3-hydroxy-3-(hydroxymethyl)heptan-2-one (CID 118643161) is 3-hydroxy-3-(hydroxymethyl)heptan-2-one.
What is the SMILES notation for 3-hydroxy-3-(hydroxymethyl)heptan-2-one?
The canonical SMILES for 3-hydroxy-3-(hydroxymethyl)heptan-2-one is CCCCC(O)(CO)C(C)=O.
What is the InChIKey of 3-hydroxy-3-(hydroxymethyl)heptan-2-one?
The InChIKey is PXKPNDDWJSYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-5-8(11,6-9)7(2)10/h9,11H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-3-(hydroxymethyl)heptan-2-one?
3-hydroxy-3-(hydroxymethyl)heptan-2-one has a molecular weight of 160.21 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(hydroxymethyl)heptan-2-one is sourced from PubChem (CID 118643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).