formaldehyde;octan-2-one

C9H18O2 — CID 22056500

IUPACformaldehyde;octan-2-one
SMILESC=O.CCCCCCC(C)=O
InChIInChI=1S/C8H16O.CH2O/c1-3-4-5-6-7-8(2)9;1-2/h3-7H2,1-2H3;1H2
InChIKeyQGVKNONQQNHWRY-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.36
Rot. Bonds5

About formaldehyde;octan-2-one

formaldehyde;octan-2-one (PubChem CID 22056500) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is formaldehyde;octan-2-one.

Molecular Properties

Compound Nameformaldehyde;octan-2-one
PubChem CID22056500
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameformaldehyde;octan-2-one
SMILESC=O.CCCCCCC(C)=O
InChIInChI=1S/C8H16O.CH2O/c1-3-4-5-6-7-8(2)9;1-2/h3-7H2,1-2H3;1H2
InChIKeyQGVKNONQQNHWRY-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173226284
nonan-2-one
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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
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217
molybdenum;octan-2-one;hydrate
CID 174900945

Frequently Asked Questions

What is the IUPAC name of formaldehyde;octan-2-one?
The IUPAC name of formaldehyde;octan-2-one (CID 22056500) is formaldehyde;octan-2-one.
What is the SMILES notation for formaldehyde;octan-2-one?
The canonical SMILES for formaldehyde;octan-2-one is C=O.CCCCCCC(C)=O.
What is the InChIKey of formaldehyde;octan-2-one?
The InChIKey is QGVKNONQQNHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.CH2O/c1-3-4-5-6-7-8(2)9;1-2/h3-7H2,1-2H3;1H2.
What are the key properties of formaldehyde;octan-2-one?
formaldehyde;octan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;octan-2-one is sourced from PubChem (CID 22056500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).