1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one

C9H18O5 — CID 123606617

IUPAC1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one
SMILESCCCOCC(O)COCC(=O)CO
InChIInChI=1S/C9H18O5/c1-2-3-13-6-9(12)7-14-5-8(11)4-10/h9-10,12H,2-7H2,1H3
InChIKeyIAVWBJYQWMZJEM-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.65
Rot. Bonds9

About 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one

1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one (PubChem CID 123606617) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one
PubChem CID123606617
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one
SMILESCCCOCC(O)COCC(=O)CO
InChIInChI=1S/C9H18O5/c1-2-3-13-6-9(12)7-14-5-8(11)4-10/h9-10,12H,2-7H2,1H3
InChIKeyIAVWBJYQWMZJEM-UHFFFAOYSA-N
XLogP-0.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propoxy-3-sulfanylpropan-2-ol
CID 21487431
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
CID 167292580
3-hydroxy-4-propoxybutanamide
CID 169324241
carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium
CID 58868622
1-amino-3-propoxypropan-2-one
CID 116548438
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
propanoic acid;1-propoxypropan-2-ol
CID 87505048
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one?
The IUPAC name of 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one (CID 123606617) is 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one.
What is the SMILES notation for 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one?
The canonical SMILES for 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one is CCCOCC(O)COCC(=O)CO.
What is the InChIKey of 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one?
The InChIKey is IAVWBJYQWMZJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-2-3-13-6-9(12)7-14-5-8(11)4-10/h9-10,12H,2-7H2,1H3.
What are the key properties of 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one?
1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one has a molecular weight of 206.24 g/mol, XLogP of -0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one is sourced from PubChem (CID 123606617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).