methanol;octan-2-one

C9H20O2 — CID 158579665

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

About methanol;octan-2-one

methanol;octan-2-one (PubChem CID 158579665) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is methanol;octan-2-one.

Molecular Properties

Compound Namemethanol;octan-2-one
PubChem CID158579665
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Namemethanol;octan-2-one
SMILESCCCCCCC(C)=O.CO
InChIInChI=1S/C8H16O.CH4O/c1-3-4-5-6-7-8(2)9;1-2/h3-7H2,1-2H3;2H,1H3
InChIKeyHTCCITYMZRRBAT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217
formaldehyde;octan-2-one
CID 22056500
molybdenum;octan-2-one;hydrate
CID 174900945

Frequently Asked Questions

What is the IUPAC name of methanol;octan-2-one?
The IUPAC name of methanol;octan-2-one (CID 158579665) is methanol;octan-2-one.
What is the SMILES notation for methanol;octan-2-one?
The canonical SMILES for methanol;octan-2-one is CCCCCCC(C)=O.CO.
What is the InChIKey of methanol;octan-2-one?
The InChIKey is HTCCITYMZRRBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH4O/c1-3-4-5-6-7-8(2)9;1-2/h3-7H2,1-2H3;2H,1H3.
What are the key properties of methanol;octan-2-one?
methanol;octan-2-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-2-one is sourced from PubChem (CID 158579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).