2-but-3-enoxypropanoic acid

C7H12O3 — CID 43128770

IUPAC2-but-3-enoxypropanoic acid
SMILESC=CCCOC(C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-5-10-6(2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)
InChIKeyYZEUQGORHPHYHI-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.05
Rot. Bonds5

About 2-but-3-enoxypropanoic acid

2-but-3-enoxypropanoic acid (PubChem CID 43128770) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-but-3-enoxypropanoic acid.

Molecular Properties

Compound Name2-but-3-enoxypropanoic acid
PubChem CID43128770
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-but-3-enoxypropanoic acid
SMILESC=CCCOC(C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-5-10-6(2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)
InChIKeyYZEUQGORHPHYHI-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
2-[2-(2-prop-2-enoxyethoxy)ethoxy]propanoic acid
CID 86708289
(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
CID 119360508
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
2-(2-but-3-enoxypropanoylamino)-2-cyclopropylacetic acid
CID 119213547
2-(2-fluoroethoxy)propanoic acid
CID 84648269
N-(1-amino-4-methylpentan-2-yl)-2-but-3-enoxypropanamide
CID 119588761
1-(azocan-1-yl)-2-but-3-enoxypropan-1-one
CID 86849553
N-[(2S)-1-aminopropan-2-yl]-2-but-3-enoxypropanamide;hydrochloride
CID 120506512
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
2-(2-aminooxyethoxy)propanoic acid
CID 175557781

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxypropanoic acid?
The IUPAC name of 2-but-3-enoxypropanoic acid (CID 43128770) is 2-but-3-enoxypropanoic acid.
What is the SMILES notation for 2-but-3-enoxypropanoic acid?
The canonical SMILES for 2-but-3-enoxypropanoic acid is C=CCCOC(C)C(=O)O.
What is the InChIKey of 2-but-3-enoxypropanoic acid?
The InChIKey is YZEUQGORHPHYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-5-10-6(2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9).
What are the key properties of 2-but-3-enoxypropanoic acid?
2-but-3-enoxypropanoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxypropanoic acid is sourced from PubChem (CID 43128770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).