methane;octan-2-one

C9H20O — CID 159061487

IUPACmethane;octan-2-one
SMILESC.CCCCCCC(C)=O
InChIInChI=1S/C8H16O.CH4/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;1H4
InChIKeyLMUUTLWUULPNCR-UHFFFAOYSA-N
MW144.26 g/mol
LogP3.18
Rot. Bonds5

About methane;octan-2-one

methane;octan-2-one (PubChem CID 159061487) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is methane;octan-2-one.

Molecular Properties

Compound Namemethane;octan-2-one
PubChem CID159061487
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Namemethane;octan-2-one
SMILESC.CCCCCCC(C)=O
InChIInChI=1S/C8H16O.CH4/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;1H4
InChIKeyLMUUTLWUULPNCR-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
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nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
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 methane;octan-2-one?
The IUPAC name of methane;octan-2-one (CID 159061487) is methane;octan-2-one.
What is the SMILES notation for methane;octan-2-one?
The canonical SMILES for methane;octan-2-one is C.CCCCCCC(C)=O.
What is the InChIKey of methane;octan-2-one?
The InChIKey is LMUUTLWUULPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH4/c1-3-4-5-6-7-8(2)9;/h3-7H2,1-2H3;1H4.
What are the key properties of methane;octan-2-one?
methane;octan-2-one has a molecular weight of 144.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;octan-2-one is sourced from PubChem (CID 159061487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).