2-(1-hydroxyprop-2-enoxy)but-3-enoic acid

C7H10O4 — CID 87617356

IUPAC2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
SMILESC=CC(O)OC(C=C)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(7(9)10)11-6(8)4-2/h3-6,8H,1-2H2,(H,9,10)
InChIKeyKTACXZZTCLLKDV-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.15
Rot. Bonds5

About 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid

2-(1-hydroxyprop-2-enoxy)but-3-enoic acid (PubChem CID 87617356) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
PubChem CID87617356
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
SMILESC=CC(O)OC(C=C)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(7(9)10)11-6(8)4-2/h3-6,8H,1-2H2,(H,9,10)
InChIKeyKTACXZZTCLLKDV-UHFFFAOYSA-N
XLogP0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxybut-3-enoic acid
CID 14067221
1-(1-hydroxyprop-2-enoxy)prop-2-en-1-ol
CID 22251489
1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
bis(1-carboxyprop-2-enoxy)-oxophosphanium
CID 87520434
2-dimethylsilyloxybut-3-enoic acid
CID 154503228
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
2-formylbut-3-enoic acid
CID 87992568
2-methanethioylbut-3-enoic acid
CID 23199786
hydroxy-(1-hydroxyprop-2-enoxy)-oxophosphanium
CID 87157731
4-(1,3-dicarboxyprop-2-enoxy)pent-2-enedioic acid
CID 173375966
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid?
The IUPAC name of 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid (CID 87617356) is 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid.
What is the SMILES notation for 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid?
The canonical SMILES for 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid is C=CC(O)OC(C=C)C(=O)O.
What is the InChIKey of 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid?
The InChIKey is KTACXZZTCLLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-5(7(9)10)11-6(8)4-2/h3-6,8H,1-2H2,(H,9,10).
What are the key properties of 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid?
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyprop-2-enoxy)but-3-enoic acid is sourced from PubChem (CID 87617356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).