ethanol;3-ethoxyprop-2-enoic acid

C23H62O12 — CID 173210904

IUPACethanol;3-ethoxyprop-2-enoic acid
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC=CC(=O)O
InChIInChI=1S/C5H8O3.9C2H6O/c1-2-8-4-3-5(6)7;9*1-2-3/h3-4H,2H2,1H3,(H,6,7);9*3H,2H2,1H3
InChIKeyAKEIVEIWJRPIBQ-UHFFFAOYSA-N
MW530.74 g/mol
LogP0.61
Rot. Bonds3

About ethanol;3-ethoxyprop-2-enoic acid

ethanol;3-ethoxyprop-2-enoic acid (PubChem CID 173210904) has the molecular formula C23H62O12 and a molecular weight of 530.74 g/mol. Its IUPAC name is ethanol;3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Nameethanol;3-ethoxyprop-2-enoic acid
PubChem CID173210904
Molecular FormulaC23H62O12
Molecular Weight530.74 g/mol
Exact Mass530.42
IUPAC Nameethanol;3-ethoxyprop-2-enoic acid
SMILESCCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC=CC(=O)O
InChIInChI=1S/C5H8O3.9C2H6O/c1-2-8-4-3-5(6)7;9*1-2-3/h3-4H,2H2,1H3,(H,6,7);9*3H,2H2,1H3
InChIKeyAKEIVEIWJRPIBQ-UHFFFAOYSA-N
XLogP0.61
TPSA228.60 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 50.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
CID 88648696
CID 88648696
2,2-dimethyl-3-methylperoxypropan-1-ol;3-ethoxyprop-2-enoic acid
CID 173272341
(Z)-but-2-enedioic acid;ethenoxyethane
CID 87901809
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
CID 88648552
CID 88648552
ethanol;3-(1-methoxyethoxy)prop-2-enoic acid
CID 173210944
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
(E)-but-2-enedioic acid;ethanamine
CID 173189224
5-methoxypenta-2,4-dienoic acid
CID 54531073
ethenyl (E)-3-ethoxyprop-2-enoate
CID 142695290

Frequently Asked Questions

What is the IUPAC name of ethanol;3-ethoxyprop-2-enoic acid?
The IUPAC name of ethanol;3-ethoxyprop-2-enoic acid (CID 173210904) is ethanol;3-ethoxyprop-2-enoic acid.
What is the SMILES notation for ethanol;3-ethoxyprop-2-enoic acid?
The canonical SMILES for ethanol;3-ethoxyprop-2-enoic acid is CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCO.CCOC=CC(=O)O.
What is the InChIKey of ethanol;3-ethoxyprop-2-enoic acid?
The InChIKey is AKEIVEIWJRPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.9C2H6O/c1-2-8-4-3-5(6)7;9*1-2-3/h3-4H,2H2,1H3,(H,6,7);9*3H,2H2,1H3.
What are the key properties of ethanol;3-ethoxyprop-2-enoic acid?
ethanol;3-ethoxyprop-2-enoic acid has a molecular weight of 530.74 g/mol, XLogP of 0.61, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 173210904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).