8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one

C17H32O4 — CID 138721295

IUPAC8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one
SMILESCC(=O)CCCCCOC(C)C(C)(C)C(=O)CCCCO
InChIInChI=1S/C17H32O4/c1-14(19)10-6-5-9-13-21-15(2)17(3,4)16(20)11-7-8-12-18/h15,18H,5-13H2,1-4H3
InChIKeyAUVIHAFPRVGZOJ-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.30
Rot. Bonds13

About 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one

8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one (PubChem CID 138721295) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one.

Molecular Properties

Compound Name8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one
PubChem CID138721295
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one
SMILESCC(=O)CCCCCOC(C)C(C)(C)C(=O)CCCCO
InChIInChI=1S/C17H32O4/c1-14(19)10-6-5-9-13-21-15(2)17(3,4)16(20)11-7-8-12-18/h15,18H,5-13H2,1-4H3
InChIKeyAUVIHAFPRVGZOJ-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
ethene;9-hydroxynonan-2-one
CID 23344517
6-octan-2-yloxyhexan-2-one
CID 43793687
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one
CID 162021624
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
9-(hydroxymethoxy)nonan-2-one
CID 171562629
6-[(2-methylpropan-2-yl)oxy]hexan-2-one
CID 43793724
7-butan-2-yloxyheptan-1-ol
CID 90727194
5-hydroxypentan-2-one
CID 162230963
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one?
The IUPAC name of 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one (CID 138721295) is 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one.
What is the SMILES notation for 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one?
The canonical SMILES for 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one is CC(=O)CCCCCOC(C)C(C)(C)C(=O)CCCCO.
What is the InChIKey of 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one?
The InChIKey is AUVIHAFPRVGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-14(19)10-6-5-9-13-21-15(2)17(3,4)16(20)11-7-8-12-18/h15,18H,5-13H2,1-4H3.
What are the key properties of 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one?
8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one has a molecular weight of 300.44 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one is sourced from PubChem (CID 138721295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).