tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate

C39H76O18 — CID 158339587

IUPACtert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate
SMILESC.C=CCOC(=O)COCCO.CC(C)(C)OC(=O)COCCOC1CCCCO1.CCC(=O)OC(C)(C)C.O=C(O)COCCO.OCCOC1CCCCO1
InChIInChI=1S/C13H24O5.C7H12O4.C7H14O3.C7H14O2.C4H8O4.CH4/c1-13(2,3)18-11(14)10-15-8-9-17-12-6-4-5-7-16-12;1-2-4-11-7(9)6-10-5-3-8;8-4-6-10-7-3-1-2-5-9-7;1-5-6(8)9-7(2,3)4;5-1-2-8-3-4(6)7;/h12H,4-10H2,1-3H3;2,8H,1,3-6H2;7-8H,1-6H2;5H2,1-4H3;5H,1-3H2,(H,6,7);1H4
InChIKeyGQZMZBQRRPUCIG-UHFFFAOYSA-N
MW833.02 g/mol
LogP3.59
Rot. Bonds20

About tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate

tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate (PubChem CID 158339587) has the molecular formula C39H76O18 and a molecular weight of 833.02 g/mol. Its IUPAC name is tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate
PubChem CID158339587
Molecular FormulaC39H76O18
Molecular Weight833.02 g/mol
Exact Mass832.50
IUPAC Nametert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate
SMILESC.C=CCOC(=O)COCCO.CC(C)(C)OC(=O)COCCOC1CCCCO1.CCC(=O)OC(C)(C)C.O=C(O)COCCO.OCCOC1CCCCO1
InChIInChI=1S/C13H24O5.C7H12O4.C7H14O3.C7H14O2.C4H8O4.CH4/c1-13(2,3)18-11(14)10-15-8-9-17-12-6-4-5-7-16-12;1-2-4-11-7(9)6-10-5-3-8;8-4-6-10-7-3-1-2-5-9-7;1-5-6(8)9-7(2,3)4;5-1-2-8-3-4(6)7;/h12H,4-10H2,1-3H3;2,8H,1,3-6H2;7-8H,1-6H2;5H2,1-4H3;5H,1-3H2,(H,6,7);1H4
InChIKeyGQZMZBQRRPUCIG-UHFFFAOYSA-N
XLogP3.59
TPSA241.50 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid
CID 158780284
2-(2-azidoethoxy)acetic acid;methyl 2-(2-azidoethoxy)acetate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;methyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;methyl propanoate;2-(oxan-2-yloxy)ethanol
CID 157133656
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-[2-(oxan-2-yloxy)ethoxy]ethanol;2-(2-propoxyethoxy)oxane
CID 160999917
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 129012181
bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
tert-butyl 2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]acetate
CID 71514615
4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one
CID 57072264
tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate
CID 160990095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate?
The IUPAC name of tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate (CID 158339587) is tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate.
What is the SMILES notation for tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate?
The canonical SMILES for tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate is C.C=CCOC(=O)COCCO.CC(C)(C)OC(=O)COCCOC1CCCCO1.CCC(=O)OC(C)(C)C.O=C(O)COCCO.OCCOC1CCCCO1.
What is the InChIKey of tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate?
The InChIKey is GQZMZBQRRPUCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5.C7H12O4.C7H14O3.C7H14O2.C4H8O4.CH4/c1-13(2,3)18-11(14)10-15-8-9-17-12-6-4-5-7-16-12;1-2-4-11-7(9)6-10-5-3-8;8-4-6-10-7-3-1-2-5-9-7;1-5-6(8)9-7(2,3)4;5-1-2-8-3-4(6)7;/h12H,4-10H2,1-3H3;2,8H,1,3-6H2;7-8H,1-6H2;5H2,1-4H3;5H,1-3H2,(H,6,7);1H4.
What are the key properties of tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate?
tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate has a molecular weight of 833.02 g/mol, XLogP of 3.59, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(oxan-2-yloxy)ethoxy]acetate;tert-butyl propanoate;2-(2-hydroxyethoxy)acetic acid;methane;2-(oxan-2-yloxy)ethanol;prop-2-enyl 2-(2-hydroxyethoxy)acetate is sourced from PubChem (CID 158339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).