(E)-2-butoxy-5-hydroxyhex-2-enoic acid

C10H18O4 — CID 88629701

IUPAC(E)-2-butoxy-5-hydroxyhex-2-enoic acid
SMILESCCCCO/C(=C/CC(C)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-7-14-9(10(12)13)6-5-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)/b9-6+
InChIKeyOKWHWPTYROJFOD-RMKNXTFCSA-N
MW202.25 g/mol
LogP1.54
Rot. Bonds7

About (E)-2-butoxy-5-hydroxyhex-2-enoic acid

(E)-2-butoxy-5-hydroxyhex-2-enoic acid (PubChem CID 88629701) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (E)-2-butoxy-5-hydroxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-butoxy-5-hydroxyhex-2-enoic acid
PubChem CID88629701
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(E)-2-butoxy-5-hydroxyhex-2-enoic acid
SMILESCCCCO/C(=C/CC(C)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-7-14-9(10(12)13)6-5-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)/b9-6+
InChIKeyOKWHWPTYROJFOD-RMKNXTFCSA-N
XLogP1.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxybut-2-enoic acid
CID 174830765
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
2-(butoxymethylidene)propanedioic acid
CID 149150850
3,4-dibutoxyhexa-2,4-diene
CID 141019728
butyl hydrogen carbonate
CID 157271096
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
butyl butanoate;propane-1,2-diol
CID 159909381
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
dodecyl 3-hydroxybutanoate
CID 18955122

Frequently Asked Questions

What is the IUPAC name of (E)-2-butoxy-5-hydroxyhex-2-enoic acid?
The IUPAC name of (E)-2-butoxy-5-hydroxyhex-2-enoic acid (CID 88629701) is (E)-2-butoxy-5-hydroxyhex-2-enoic acid.
What is the SMILES notation for (E)-2-butoxy-5-hydroxyhex-2-enoic acid?
The canonical SMILES for (E)-2-butoxy-5-hydroxyhex-2-enoic acid is CCCCO/C(=C/CC(C)O)C(=O)O.
What is the InChIKey of (E)-2-butoxy-5-hydroxyhex-2-enoic acid?
The InChIKey is OKWHWPTYROJFOD-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-4-7-14-9(10(12)13)6-5-8(2)11/h6,8,11H,3-5,7H2,1-2H3,(H,12,13)/b9-6+.
What are the key properties of (E)-2-butoxy-5-hydroxyhex-2-enoic acid?
(E)-2-butoxy-5-hydroxyhex-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butoxy-5-hydroxyhex-2-enoic acid is sourced from PubChem (CID 88629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).