1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid

C9H18O5 — CID 87077863

IUPAC1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)COCCO
InChIInChI=1S/C6H14O3.C3H4O2/c1-2-6(8)5-9-4-3-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyIMPRSCUWYGENLJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.02
Rot. Bonds6

About 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid

1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid (PubChem CID 87077863) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid
PubChem CID87077863
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)COCCO
InChIInChI=1S/C6H14O3.C3H4O2/c1-2-6(8)5-9-4-3-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H,1H2,(H,4,5)
InChIKeyIMPRSCUWYGENLJ-UHFFFAOYSA-N
XLogP0.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethoxy]butan-2-ol;methyl prop-2-enoate
CID 158671182
1-[2-(2-hydroxyethoxy)ethoxy]hexan-2-ol;prop-2-enoic acid
CID 88661046
1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
CID 175300111
1-ethoxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88779964
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 87255416
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084
tris(2-(2-hydroxyethoxy)ethanol);prop-2-enoic acid
CID 173161681
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88626214
bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)
CID 158001200
2-[2-(2-butoxyethoxy)ethoxy]ethanol;prop-2-enoic acid
CID 174828919
1-(2-fluoroethoxy)butan-2-ol
CID 58952834
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid?
The IUPAC name of 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid (CID 87077863) is 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid.
What is the SMILES notation for 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid?
The canonical SMILES for 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid is C=CC(=O)O.CCC(O)COCCO.
What is the InChIKey of 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid?
The InChIKey is IMPRSCUWYGENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H4O2/c1-2-6(8)5-9-4-3-7;1-2-3(4)5/h6-8H,2-5H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid?
1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid is sourced from PubChem (CID 87077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).