butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol

C20H46O10 — CID 159789149

IUPACbutane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol
SMILESC1CCOC1.C1COCCO1.CC(O)C(=O)O.CCCO.COC.OCCCCO
InChIInChI=1S/C4H8O2.C4H10O2.C4H8O.C3H6O3.C3H8O.C2H6O/c1-2-6-4-3-5-1;5-3-1-2-4-6;1-2-4-5-3-1;1-2(4)3(5)6;1-2-3-4;1-3-2/h1-4H2;5-6H,1-4H2;1-4H2;2,4H,1H3,(H,5,6);4H,2-3H2,1H3;1-2H3
InChIKeyNIIGFLLIHKJXOE-UHFFFAOYSA-N
MW446.58 g/mol
LogP0.68
Rot. Bonds5

About butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol

butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol (PubChem CID 159789149) has the molecular formula C20H46O10 and a molecular weight of 446.58 g/mol. Its IUPAC name is butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol.

Molecular Properties

Compound Namebutane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol
PubChem CID159789149
Molecular FormulaC20H46O10
Molecular Weight446.58 g/mol
Exact Mass446.31
IUPAC Namebutane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol
SMILESC1CCOC1.C1COCCO1.CC(O)C(=O)O.CCCO.COC.OCCCCO
InChIInChI=1S/C4H8O2.C4H10O2.C4H8O.C3H6O3.C3H8O.C2H6O/c1-2-6-4-3-5-1;5-3-1-2-4-6;1-2-4-5-3-1;1-2(4)3(5)6;1-2-3-4;1-3-2/h1-4H2;5-6H,1-4H2;1-4H2;2,4H,1H3,(H,5,6);4H,2-3H2,1H3;1-2H3
InChIKeyNIIGFLLIHKJXOE-UHFFFAOYSA-N
XLogP0.68
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

hexacosan-1-ol;2-hydroxypropanoic acid
CID 175494686
butan-1-ol;ethanol;2-hydroxypropanoic acid
CID 158306418
diethyl 2-methylpropanedioate;oxolane
CID 174718682
decan-1-ol;oxolane;hydrate
CID 174935070
dodecan-1-ol;methanol;oxolane
CID 174811054
butan-1-ol;oxolane;hydrate
CID 68989617
oxolane;propan-2-ol;propan-2-one
CID 174956969
oxolane;propanoic acid
CID 162183532
butan-1-ol;1,4-dioxane;hydrate
CID 67047509
ethanol;2-hydroxypropanoic acid;zinc
CID 162356174
dioxane;hexan-1-ol
CID 174438988
oxolane;propan-2-ol
CID 22597222

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol?
The IUPAC name of butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol (CID 159789149) is butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol.
What is the SMILES notation for butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol?
The canonical SMILES for butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol is C1CCOC1.C1COCCO1.CC(O)C(=O)O.CCCO.COC.OCCCCO.
What is the InChIKey of butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol?
The InChIKey is NIIGFLLIHKJXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H10O2.C4H8O.C3H6O3.C3H8O.C2H6O/c1-2-6-4-3-5-1;5-3-1-2-4-6;1-2-4-5-3-1;1-2(4)3(5)6;1-2-3-4;1-3-2/h1-4H2;5-6H,1-4H2;1-4H2;2,4H,1H3,(H,5,6);4H,2-3H2,1H3;1-2H3.
What are the key properties of butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol?
butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol has a molecular weight of 446.58 g/mol, XLogP of 0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1,4-dioxane;2-hydroxypropanoic acid;methoxymethane;oxolane;propan-1-ol is sourced from PubChem (CID 159789149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).