[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate

C13H24O6 — CID 22178992

IUPAC[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCCO)OCCCC
InChIInChI=1S/C13H24O6/c1-3-5-7-18-13(19-12(15)4-2)11-17-10-9-16-8-6-14/h4,13-14H,2-3,5-11H2,1H3
InChIKeyQMCOPGSEFXVQGB-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.88
Rot. Bonds13

About [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate

[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate (PubChem CID 22178992) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate
PubChem CID22178992
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCCO)OCCCC
InChIInChI=1S/C13H24O6/c1-3-5-7-18-13(19-12(15)4-2)11-17-10-9-16-8-6-14/h4,13-14H,2-3,5-11H2,1H3
InChIKeyQMCOPGSEFXVQGB-UHFFFAOYSA-N
XLogP0.88
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methyl prop-2-enoate
CID 158731688
2-[2-(2-butoxyethoxy)ethoxy]ethanol;prop-2-enoic acid
CID 174828919
2-(1,2-dibutoxyethoxy)ethanol
CID 57055160
[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-propoxyethyl] 2-methylprop-2-enoate
CID 19097610
1-[1-[1-(1-butoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 21458420
[1-dodecoxy-2-(2-hydroxyethoxy)ethyl] 2,3-dihydroxypropanoate
CID 141249706
2-[2-(2-amino-2-butoxyethoxy)ethoxy]ethanol
CID 87459589
1-[2-(2-hydroxyethoxy)ethoxy]hexan-2-ol;prop-2-enoic acid
CID 88661046
decyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-methoxyethanol
CID 175496624
2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;nonyl prop-2-enoate
CID 175496640
1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylprop-2-enoic acid
CID 87238952
bis(1,2-dibutoxyethyl) decanedioate
CID 174729483

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate?
The IUPAC name of [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate (CID 22178992) is [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate.
What is the SMILES notation for [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate?
The canonical SMILES for [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate is C=CC(=O)OC(COCCOCCO)OCCCC.
What is the InChIKey of [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate?
The InChIKey is QMCOPGSEFXVQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-3-5-7-18-13(19-12(15)4-2)11-17-10-9-16-8-6-14/h4,13-14H,2-3,5-11H2,1H3.
What are the key properties of [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate?
[1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 0.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-2-[2-(2-hydroxyethoxy)ethoxy]ethyl] prop-2-enoate is sourced from PubChem (CID 22178992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).