2-hydroxybut-3-enyl but-2-ynoate

C8H10O3 — CID 130129122

IUPAC2-hydroxybut-3-enyl but-2-ynoate
SMILESC=CC(O)COC(=O)C#CC
InChIInChI=1S/C8H10O3/c1-3-5-8(10)11-6-7(9)4-2/h4,7,9H,2,6H2,1H3
InChIKeyHCWAYEYQPNERCL-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.10
Rot. Bonds3

About 2-hydroxybut-3-enyl but-2-ynoate

2-hydroxybut-3-enyl but-2-ynoate (PubChem CID 130129122) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-hydroxybut-3-enyl but-2-ynoate.

Molecular Properties

Compound Name2-hydroxybut-3-enyl but-2-ynoate
PubChem CID130129122
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-hydroxybut-3-enyl but-2-ynoate
SMILESC=CC(O)COC(=O)C#CC
InChIInChI=1S/C8H10O3/c1-3-5-8(10)11-6-7(9)4-2/h4,7,9H,2,6H2,1H3
InChIKeyHCWAYEYQPNERCL-UHFFFAOYSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-hydroxybut-3-enoate
CID 545123
Ethyl 2-hydroxybut-3-enoate
CID 13271482
Propyl 2-hydroxybut-3-enoate
CID 130122526
[(2S,3E,5E)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891596
[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891597
[(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162938356
[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162944620
[(2R,3R)-3-hydroxypent-4-en-2-yl] acetate
CID 101940331
Ethyl 4-hydroxyhex-5-en-2-ynoate
CID 130130668
ethyl 4-[(2S,3S)-2,3-dihydroxypent-4-enoxy]but-2-ynoate
CID 135038320
4-Hydroxyhexa-1,5-dien-3-yl acetate
CID 154707240
2-Hydroxytrideca-3,5-dien-7,9,11-triynyl acetate
CID 162891595

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-enyl but-2-ynoate?
The IUPAC name of 2-hydroxybut-3-enyl but-2-ynoate (CID 130129122) is 2-hydroxybut-3-enyl but-2-ynoate.
What is the SMILES notation for 2-hydroxybut-3-enyl but-2-ynoate?
The canonical SMILES for 2-hydroxybut-3-enyl but-2-ynoate is C=CC(O)COC(=O)C#CC.
What is the InChIKey of 2-hydroxybut-3-enyl but-2-ynoate?
The InChIKey is HCWAYEYQPNERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-5-8(10)11-6-7(9)4-2/h4,7,9H,2,6H2,1H3.
What are the key properties of 2-hydroxybut-3-enyl but-2-ynoate?
2-hydroxybut-3-enyl but-2-ynoate has a molecular weight of 154.16 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-3-enyl but-2-ynoate is sourced from PubChem (CID 130129122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).