3-(1-hydroxybutoxycarbonyl)but-3-enoic acid

C9H14O5 — CID 22167124

IUPAC3-(1-hydroxybutoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(O)CCC
InChIInChI=1S/C9H14O5/c1-3-4-8(12)14-9(13)6(2)5-7(10)11/h8,12H,2-5H2,1H3,(H,10,11)
InChIKeyWMZCNGCDJZQFJP-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.68
Rot. Bonds6

About 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid

3-(1-hydroxybutoxycarbonyl)but-3-enoic acid (PubChem CID 22167124) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-hydroxybutoxycarbonyl)but-3-enoic acid
PubChem CID22167124
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-(1-hydroxybutoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(O)CCC
InChIInChI=1S/C9H14O5/c1-3-4-8(12)14-9(13)6(2)5-7(10)11/h8,12H,2-5H2,1H3,(H,10,11)
InChIKeyWMZCNGCDJZQFJP-UHFFFAOYSA-N
XLogP0.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid (CID 22167124) is 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OC(O)CCC.
What is the InChIKey of 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid?
The InChIKey is WMZCNGCDJZQFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-4-8(12)14-9(13)6(2)5-7(10)11/h8,12H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid?
3-(1-hydroxybutoxycarbonyl)but-3-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 22167124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).