3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid

C9H16O4 — CID 87964259

IUPAC3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid
SMILESCCOC(CC(C)O)=C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-13-8(5-6(2)10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyKJCJQBXYBCAHKZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.15
Rot. Bonds5

About 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid

3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid (PubChem CID 87964259) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid
PubChem CID87964259
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid
SMILESCCOC(CC(C)O)=C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-13-8(5-6(2)10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyKJCJQBXYBCAHKZ-UHFFFAOYSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
acetic acid;butan-2-ol;ethyl acetate
CID 174593363
bis(butan-2-ol);ethyl acetate
CID 139558654
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethoxyethane;3-hydroxybutanoic acid
CID 86729964
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl acetate;ethyl hydrogen carbonate;propan-2-ol
CID 87097061
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid (CID 87964259) is 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid is CCOC(CC(C)O)=C(C)C(=O)O.
What is the InChIKey of 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is KJCJQBXYBCAHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-8(5-6(2)10)7(3)9(11)12/h6,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid?
3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 87964259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).