prop-1-ynyl 2-hydroxypropanoate

C6H8O3 — CID 140532516

IUPACprop-1-ynyl 2-hydroxypropanoate
SMILESCC#COC(=O)C(C)O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h5,7H,1-2H3
InChIKeyBSWHHIKMYIHDIR-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.11
Rot. Bonds1

About prop-1-ynyl 2-hydroxypropanoate

prop-1-ynyl 2-hydroxypropanoate (PubChem CID 140532516) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is prop-1-ynyl 2-hydroxypropanoate.

Molecular Properties

Compound Nameprop-1-ynyl 2-hydroxypropanoate
PubChem CID140532516
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameprop-1-ynyl 2-hydroxypropanoate
SMILESCC#COC(=O)C(C)O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h5,7H,1-2H3
InChIKeyBSWHHIKMYIHDIR-UHFFFAOYSA-N
XLogP-0.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpent-1-ynyl 2-hydroxypropanoate
CID 140532502
5-methylhex-1-ynyl 2-hydroxypropanoate
CID 140532504
methyl prop-1-ynyl carbonate
CID 19864086
6-methylhept-1-ynyl 2-hydroxypropanoate
CID 140532508
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
1-chloroethyl 2-hydroxypropanoate
CID 151805922
prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate
CID 59941749
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627
trimethylplumbyl 2-hydroxypropanoate
CID 16683262
2-hydroxypropanoyloxysulfonyl 2-hydroxypropanoate
CID 174880543

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl 2-hydroxypropanoate?
The IUPAC name of prop-1-ynyl 2-hydroxypropanoate (CID 140532516) is prop-1-ynyl 2-hydroxypropanoate.
What is the SMILES notation for prop-1-ynyl 2-hydroxypropanoate?
The canonical SMILES for prop-1-ynyl 2-hydroxypropanoate is CC#COC(=O)C(C)O.
What is the InChIKey of prop-1-ynyl 2-hydroxypropanoate?
The InChIKey is BSWHHIKMYIHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h5,7H,1-2H3.
What are the key properties of prop-1-ynyl 2-hydroxypropanoate?
prop-1-ynyl 2-hydroxypropanoate has a molecular weight of 128.13 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl 2-hydroxypropanoate is sourced from PubChem (CID 140532516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).