1-hydroxy-4-methylheptan-3-one

C8H16O2 — CID 87401678

IUPAC1-hydroxy-4-methylheptan-3-one
SMILESCCCC(C)C(=O)CCO
InChIInChI=1S/C8H16O2/c1-3-4-7(2)8(10)5-6-9/h7,9H,3-6H2,1-2H3
InChIKeyJCGHZKWDKDVYCR-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds5

About 1-hydroxy-4-methylheptan-3-one

1-hydroxy-4-methylheptan-3-one (PubChem CID 87401678) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-methylheptan-3-one
PubChem CID87401678
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-hydroxy-4-methylheptan-3-one
SMILESCCCC(C)C(=O)CCO
InChIInChI=1S/C8H16O2/c1-3-4-7(2)8(10)5-6-9/h7,9H,3-6H2,1-2H3
InChIKeyJCGHZKWDKDVYCR-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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Related Compounds

(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-hydroxy-4-propylheptan-3-one
CID 159944389
(4R)-4-methylheptan-3-one
CID 12696684
7-methyldecane-2,6-dione
CID 14545114
2,5-dimethyloctan-4-one
CID 88817499
(6S)-4,6-dimethylnonan-5-one
CID 177467625
1-amino-2-methylhexan-3-one
CID 116564408
2,5-dimethyloct-1-en-4-one
CID 115780450
1-(ethylamino)-3-methylhexan-2-one
CID 107889963
(4R)-2,4-dimethylheptan-3-one
CID 6999069
CID 159174397
CID 159174397
(2R)-2-methylpentanoyl chloride
CID 7160703

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methylheptan-3-one?
The IUPAC name of 1-hydroxy-4-methylheptan-3-one (CID 87401678) is 1-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for 1-hydroxy-4-methylheptan-3-one?
The canonical SMILES for 1-hydroxy-4-methylheptan-3-one is CCCC(C)C(=O)CCO.
What is the InChIKey of 1-hydroxy-4-methylheptan-3-one?
The InChIKey is JCGHZKWDKDVYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-7(2)8(10)5-6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-hydroxy-4-methylheptan-3-one?
1-hydroxy-4-methylheptan-3-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 1-hydroxy-4-methylheptan-3-one is sourced from PubChem (CID 87401678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).