1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one

C8H16O5 — CID 170397090

IUPAC1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one
SMILESCCC(=O)COCOC(CO)CO
InChIInChI=1S/C8H16O5/c1-2-7(11)5-12-6-13-8(3-9)4-10/h8-10H,2-6H2,1H3
InChIKeyVPROSXYOLNIDAX-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.69
Rot. Bonds8

About 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one

1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one (PubChem CID 170397090) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one
PubChem CID170397090
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one
SMILESCCC(=O)COCOC(CO)CO
InChIInChI=1S/C8H16O5/c1-2-7(11)5-12-6-13-8(3-9)4-10/h8-10H,2-6H2,1H3
InChIKeyVPROSXYOLNIDAX-UHFFFAOYSA-N
XLogP-0.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxymethoxy)butan-2-one
CID 57142779
carbonic acid;2-ethoxypropane-1,3-diol
CID 175422223
1-(2-aminoethoxy)butan-2-one
CID 116590811
1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911
1-[1-(3-methoxy-2-oxopropoxy)-3-[1-(3-methoxy-2-oxopropoxy)butan-2-yloxy]propan-2-yl]oxybutan-2-one
CID 59695630
1-[2-(2-aminoethoxy)ethoxy]butan-2-one;2,3-dimethylbutane;ethane
CID 142338769
2-(hydroxymethoxy)propane-1,3-diol
CID 59644967
2-(1-hydroxypentan-2-yloxy)acetic acid
CID 91235022
2-(carboxymethoxymethoxy)-3-hydroxypropanoic acid
CID 71363690
1,3-dihydroxypropan-2-yloxymethoxy-hydroxy-oxophosphanium
CID 88620344
2-[2-[2-[2-(2-oxobutoxy)ethoxy]ethoxy]ethoxy]-N-propan-2-ylacetamide
CID 138726748
2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one (CID 170397090) is 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one is CCC(=O)COCOC(CO)CO.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one?
The InChIKey is VPROSXYOLNIDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-2-7(11)5-12-6-13-8(3-9)4-10/h8-10H,2-6H2,1H3.
What are the key properties of 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one?
1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one has a molecular weight of 192.21 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-yloxymethoxy)butan-2-one is sourced from PubChem (CID 170397090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).