1-hydroxyoctane-2,7-dione

C8H14O3 — CID 19604643

IUPAC1-hydroxyoctane-2,7-dione
SMILESCC(=O)CCCCC(=O)CO
InChIInChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h9H,2-6H2,1H3
InChIKeyUJBLOFNTRFPPHJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.70
Rot. Bonds6

About 1-hydroxyoctane-2,7-dione

1-hydroxyoctane-2,7-dione (PubChem CID 19604643) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-hydroxyoctane-2,7-dione.

Molecular Properties

Compound Name1-hydroxyoctane-2,7-dione
PubChem CID19604643
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-hydroxyoctane-2,7-dione
SMILESCC(=O)CCCCC(=O)CO
InChIInChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h9H,2-6H2,1H3
InChIKeyUJBLOFNTRFPPHJ-UHFFFAOYSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
pentadecane-2,13-dione
CID 58143587
21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
pentadecane-2,7,13-trione
CID 154620463
4,9-dioxodecanoic acid
CID 87255764
pentadecane-2,7-dione
CID 15360002
5-hydroxypentan-2-one
CID 162230963
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctane-2,7-dione?
The IUPAC name of 1-hydroxyoctane-2,7-dione (CID 19604643) is 1-hydroxyoctane-2,7-dione.
What is the SMILES notation for 1-hydroxyoctane-2,7-dione?
The canonical SMILES for 1-hydroxyoctane-2,7-dione is CC(=O)CCCCC(=O)CO.
What is the InChIKey of 1-hydroxyoctane-2,7-dione?
The InChIKey is UJBLOFNTRFPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h9H,2-6H2,1H3.
What are the key properties of 1-hydroxyoctane-2,7-dione?
1-hydroxyoctane-2,7-dione has a molecular weight of 158.20 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctane-2,7-dione is sourced from PubChem (CID 19604643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).