1-hydroxy-5-(3-oxobutoxy)pentan-3-one

C9H16O4 — CID 90975845

IUPAC1-hydroxy-5-(3-oxobutoxy)pentan-3-one
SMILESCC(=O)CCOCCC(=O)CCO
InChIInChI=1S/C9H16O4/c1-8(11)3-6-13-7-4-9(12)2-5-10/h10H,2-7H2,1H3
InChIKeyREVITKBOLIDGDH-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.32
Rot. Bonds8

About 1-hydroxy-5-(3-oxobutoxy)pentan-3-one

1-hydroxy-5-(3-oxobutoxy)pentan-3-one (PubChem CID 90975845) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-hydroxy-5-(3-oxobutoxy)pentan-3-one.

Molecular Properties

Compound Name1-hydroxy-5-(3-oxobutoxy)pentan-3-one
PubChem CID90975845
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-hydroxy-5-(3-oxobutoxy)pentan-3-one
SMILESCC(=O)CCOCCC(=O)CCO
InChIInChI=1S/C9H16O4/c1-8(11)3-6-13-7-4-9(12)2-5-10/h10H,2-7H2,1H3
InChIKeyREVITKBOLIDGDH-UHFFFAOYSA-N
XLogP0.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.32
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

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611
4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]butan-2-one
CID 59109167
4-[2-(2-ethoxyethoxy)ethoxy]butan-2-one
CID 90132734
3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 146640391
4-hydroxybutan-2-one;yttrium
CID 176852121
4-hydroxybutan-2-one;titanium
CID 174617522
N-[2-(2-hydroxyethoxy)ethyl]-3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 88581795
4-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 170145054
4-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 90086925
4-[2-[2-(methylamino)ethoxy]ethoxy]butan-2-one
CID 59450621
4-nonoxybutan-2-one
CID 175477614

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(3-oxobutoxy)pentan-3-one?
The IUPAC name of 1-hydroxy-5-(3-oxobutoxy)pentan-3-one (CID 90975845) is 1-hydroxy-5-(3-oxobutoxy)pentan-3-one.
What is the SMILES notation for 1-hydroxy-5-(3-oxobutoxy)pentan-3-one?
The canonical SMILES for 1-hydroxy-5-(3-oxobutoxy)pentan-3-one is CC(=O)CCOCCC(=O)CCO.
What is the InChIKey of 1-hydroxy-5-(3-oxobutoxy)pentan-3-one?
The InChIKey is REVITKBOLIDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(11)3-6-13-7-4-9(12)2-5-10/h10H,2-7H2,1H3.
What are the key properties of 1-hydroxy-5-(3-oxobutoxy)pentan-3-one?
1-hydroxy-5-(3-oxobutoxy)pentan-3-one has a molecular weight of 188.22 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(3-oxobutoxy)pentan-3-one is sourced from PubChem (CID 90975845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).