5-(hydroxymethyl)-2-methylheptan-3-one

C9H18O2 — CID 158323441

IUPAC5-(hydroxymethyl)-2-methylheptan-3-one
SMILESCCC(CO)CC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-4-8(6-10)5-9(11)7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyTWLWYGBVQRVBQU-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds5

About 5-(hydroxymethyl)-2-methylheptan-3-one

5-(hydroxymethyl)-2-methylheptan-3-one (PubChem CID 158323441) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methylheptan-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methylheptan-3-one
PubChem CID158323441
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-(hydroxymethyl)-2-methylheptan-3-one
SMILESCCC(CO)CC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-4-8(6-10)5-9(11)7(2)3/h7-8,10H,4-6H2,1-3H3
InChIKeyTWLWYGBVQRVBQU-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
azanium 3-(hydroxymethyl)pentanoate
CID 140566748
2-methyl-5-propyloctan-3-one
CID 130340917
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
5-hydroxy-2-methylhexan-3-one
CID 536853
5-hydroxy-2,8-dimethyldecan-3-one
CID 155640629
2-(fluoromethyl)butan-1-ol
CID 59510838
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
N-[5-(hydroxymethyl)heptyl]-2-methylpropanamide
CID 153371112
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methylheptan-3-one?
The IUPAC name of 5-(hydroxymethyl)-2-methylheptan-3-one (CID 158323441) is 5-(hydroxymethyl)-2-methylheptan-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-methylheptan-3-one?
The canonical SMILES for 5-(hydroxymethyl)-2-methylheptan-3-one is CCC(CO)CC(=O)C(C)C.
What is the InChIKey of 5-(hydroxymethyl)-2-methylheptan-3-one?
The InChIKey is TWLWYGBVQRVBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-8(6-10)5-9(11)7(2)3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-2-methylheptan-3-one?
5-(hydroxymethyl)-2-methylheptan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methylheptan-3-one is sourced from PubChem (CID 158323441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).