octan-4-one

C8H16O — CID 11516

IUPACoctan-4-one
SMILESCCCCC(=O)CCC
InChIInChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyYWXLSHOWXZUMSR-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.55
Rot. Bonds5

About octan-4-one

octan-4-one (PubChem CID 11516) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is octan-4-one.

Molecular Properties

Compound Nameoctan-4-one
PubChem CID11516
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Nameoctan-4-one
SMILESCCCCC(=O)CCC
InChIInChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
InChIKeyYWXLSHOWXZUMSR-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Undecanone
CID 8163
2-Tridecanone
CID 11622
3-Octanone
CID 246728
2-Octanone
CID 8093
2-Decanone
CID 12741
2-Nonanone
CID 13187
2-Dodecanone
CID 22556
Cyclododecanone
CID 13246
5-Nonanone
CID 10405
3-Decanone
CID 13576
3-Heptanone
CID 7802
3-Nonanone
CID 61235

Frequently Asked Questions

What is the IUPAC name of octan-4-one?
The IUPAC name of octan-4-one (CID 11516) is octan-4-one.
What is the SMILES notation for octan-4-one?
The canonical SMILES for octan-4-one is CCCCC(=O)CCC.
What is the InChIKey of octan-4-one?
The InChIKey is YWXLSHOWXZUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3.
What are the key properties of octan-4-one?
octan-4-one has a molecular weight of 128.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-one is sourced from PubChem (CID 11516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).