methanol;octan-4-one

C9H20O2 — CID 174820687

IUPACmethanol;octan-4-one
SMILESCCCCC(=O)CCC.CO
InChIInChI=1S/C8H16O.CH4O/c1-3-5-7-8(9)6-4-2;1-2/h3-7H2,1-2H3;2H,1H3
InChIKeyGNZJJCCJPFKQPE-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.15
Rot. Bonds5

About methanol;octan-4-one

methanol;octan-4-one (PubChem CID 174820687) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is methanol;octan-4-one.

Molecular Properties

Compound Namemethanol;octan-4-one
PubChem CID174820687
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Namemethanol;octan-4-one
SMILESCCCCC(=O)CCC.CO
InChIInChI=1S/C8H16O.CH4O/c1-3-5-7-8(9)6-4-2;1-2/h3-7H2,1-2H3;2H,1H3
InChIKeyGNZJJCCJPFKQPE-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tridecane-4,9-dione
CID 166698782
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
tridecane-4,10-dione
CID 158766358
methanamine;nonan-4-one
CID 174439685
decan-4-one;heptan-3-one
CID 158463149
dodecan-5-one
CID 29771
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of methanol;octan-4-one?
The IUPAC name of methanol;octan-4-one (CID 174820687) is methanol;octan-4-one.
What is the SMILES notation for methanol;octan-4-one?
The canonical SMILES for methanol;octan-4-one is CCCCC(=O)CCC.CO.
What is the InChIKey of methanol;octan-4-one?
The InChIKey is GNZJJCCJPFKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH4O/c1-3-5-7-8(9)6-4-2;1-2/h3-7H2,1-2H3;2H,1H3.
What are the key properties of methanol;octan-4-one?
methanol;octan-4-one has a molecular weight of 160.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;octan-4-one is sourced from PubChem (CID 174820687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).