4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid

C11H18O5 — CID 141112512

IUPAC4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCCCC=CCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C11H18O5/c1-2-3-4-5-6-7-16-11(15)9(12)8-10(13)14/h5-6,9,12H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyWRZGWGKQBIIKCQ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.11
Rot. Bonds8

About 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid

4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid (PubChem CID 141112512) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
PubChem CID141112512
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
SMILESCCCCC=CCOC(=O)C(O)CC(=O)O
InChIInChI=1S/C11H18O5/c1-2-3-4-5-6-7-16-11(15)9(12)8-10(13)14/h5-6,9,12H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyWRZGWGKQBIIKCQ-UHFFFAOYSA-N
XLogP1.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
CID 173395648
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
(E)-3-hydroxynon-4-enoic acid
CID 55277354
[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
(E)-3-(2-hydroxypropoxycarbonyl)undec-6-enoic acid
CID 101278453
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[(E)-oct-2-enyl] carbamate
CID 87240762
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
3-hydroxytetradec-5-enoic acid
CID 73443469

Frequently Asked Questions

What is the IUPAC name of 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid (CID 141112512) is 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid is CCCCC=CCOC(=O)C(O)CC(=O)O.
What is the InChIKey of 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid?
The InChIKey is WRZGWGKQBIIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-3-4-5-6-7-16-11(15)9(12)8-10(13)14/h5-6,9,12H,2-4,7-8H2,1H3,(H,13,14).
What are the key properties of 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid?
4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 141112512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).