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

C9H18O3 — CID 88711785

IUPAC3-hydroxy-3-(methoxymethyl)heptan-2-one
SMILESCCCCC(O)(COC)C(C)=O
InChIInChI=1S/C9H18O3/c1-4-5-6-9(11,7-12-3)8(2)10/h11H,4-7H2,1-3H3
InChIKeyWEQRTPKTAGCDKN-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.14
Rot. Bonds6

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

3-hydroxy-3-(methoxymethyl)heptan-2-one (PubChem CID 88711785) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hydroxy-3-(methoxymethyl)heptan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(methoxymethyl)heptan-2-one
PubChem CID88711785
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-hydroxy-3-(methoxymethyl)heptan-2-one
SMILESCCCCC(O)(COC)C(C)=O
InChIInChI=1S/C9H18O3/c1-4-5-6-9(11,7-12-3)8(2)10/h11H,4-7H2,1-3H3
InChIKeyWEQRTPKTAGCDKN-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-3-hydroxyheptan-2-one
CID 11521205
3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
3-methoxy-3-methylheptan-2-one
CID 87290850
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-tert-butyl-2-(methoxymethyl)hexanoyl chloride
CID 87162799
2-ethyl-2-hydroxyhexanamide
CID 18943167
3-amino-3-butylheptan-2-one
CID 59925813
2-hydroxy-2-pentylheptanoic acid
CID 18462857
3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
5,7-dihydroxy-5,7-bis(2,2,2-trifluoroethyl)undecan-6-one
CID 139651146
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(methoxymethyl)heptan-2-one?
The IUPAC name of 3-hydroxy-3-(methoxymethyl)heptan-2-one (CID 88711785) is 3-hydroxy-3-(methoxymethyl)heptan-2-one.
What is the SMILES notation for 3-hydroxy-3-(methoxymethyl)heptan-2-one?
The canonical SMILES for 3-hydroxy-3-(methoxymethyl)heptan-2-one is CCCCC(O)(COC)C(C)=O.
What is the InChIKey of 3-hydroxy-3-(methoxymethyl)heptan-2-one?
The InChIKey is WEQRTPKTAGCDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-9(11,7-12-3)8(2)10/h11H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-3-(methoxymethyl)heptan-2-one?
3-hydroxy-3-(methoxymethyl)heptan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(methoxymethyl)heptan-2-one is sourced from PubChem (CID 88711785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).