ethanol;3-(1-methoxyethoxy)prop-2-enoic acid

C16H40O9 — CID 173210944

IUPACethanol;3-(1-methoxyethoxy)prop-2-enoic acid
SMILESCCO.CCO.CCO.CCO.CCO.COC(C)OC=CC(=O)O
InChIInChI=1S/C6H10O4.5C2H6O/c1-5(9-2)10-4-3-6(7)8;5*1-2-3/h3-5H,1-2H3,(H,7,8);5*3H,2H2,1H3
InChIKeyCBDJDENVFJQJFF-UHFFFAOYSA-N
MW376.49 g/mol
LogP0.59
Rot. Bonds4

About ethanol;3-(1-methoxyethoxy)prop-2-enoic acid

ethanol;3-(1-methoxyethoxy)prop-2-enoic acid (PubChem CID 173210944) has the molecular formula C16H40O9 and a molecular weight of 376.49 g/mol. Its IUPAC name is ethanol;3-(1-methoxyethoxy)prop-2-enoic acid.

Molecular Properties

Compound Nameethanol;3-(1-methoxyethoxy)prop-2-enoic acid
PubChem CID173210944
Molecular FormulaC16H40O9
Molecular Weight376.49 g/mol
Exact Mass376.27
IUPAC Nameethanol;3-(1-methoxyethoxy)prop-2-enoic acid
SMILESCCO.CCO.CCO.CCO.CCO.COC(C)OC=CC(=O)O
InChIInChI=1S/C6H10O4.5C2H6O/c1-5(9-2)10-4-3-6(7)8;5*1-2-3/h3-5H,1-2H3,(H,7,8);5*3H,2H2,1H3
InChIKeyCBDJDENVFJQJFF-UHFFFAOYSA-N
XLogP0.59
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
3-(1-ethoxypropoxy)prop-2-enoic acid
CID 87228040
5-methoxypenta-2,4-dienoic acid
CID 54531073
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
but-2-enedioic acid;propane-1,2-diol
CID 71366935
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
CID 55028528
CID 88648696
CID 88648696
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
bis(2-methylpropyl)tin;but-2-enedioic acid
CID 173007048

Frequently Asked Questions

What is the IUPAC name of ethanol;3-(1-methoxyethoxy)prop-2-enoic acid?
The IUPAC name of ethanol;3-(1-methoxyethoxy)prop-2-enoic acid (CID 173210944) is ethanol;3-(1-methoxyethoxy)prop-2-enoic acid.
What is the SMILES notation for ethanol;3-(1-methoxyethoxy)prop-2-enoic acid?
The canonical SMILES for ethanol;3-(1-methoxyethoxy)prop-2-enoic acid is CCO.CCO.CCO.CCO.CCO.COC(C)OC=CC(=O)O.
What is the InChIKey of ethanol;3-(1-methoxyethoxy)prop-2-enoic acid?
The InChIKey is CBDJDENVFJQJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.5C2H6O/c1-5(9-2)10-4-3-6(7)8;5*1-2-3/h3-5H,1-2H3,(H,7,8);5*3H,2H2,1H3.
What are the key properties of ethanol;3-(1-methoxyethoxy)prop-2-enoic acid?
ethanol;3-(1-methoxyethoxy)prop-2-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 0.59, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-(1-methoxyethoxy)prop-2-enoic acid is sourced from PubChem (CID 173210944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).