benzyl 3-hydroxyprop-2-ynoate

C10H8O3 — CID 174801498

IUPACbenzyl 3-hydroxyprop-2-ynoate
SMILESO=C(C#CO)OCc1ccccc1
InChIInChI=1S/C10H8O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,8H2
InChIKeyHHIPSESQRCNDCW-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.06
Rot. Bonds2

About benzyl 3-hydroxyprop-2-ynoate

benzyl 3-hydroxyprop-2-ynoate (PubChem CID 174801498) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is benzyl 3-hydroxyprop-2-ynoate.

Molecular Properties

Compound Namebenzyl 3-hydroxyprop-2-ynoate
PubChem CID174801498
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Namebenzyl 3-hydroxyprop-2-ynoate
SMILESO=C(C#CO)OCc1ccccc1
InChIInChI=1S/C10H8O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,8H2
InChIKeyHHIPSESQRCNDCW-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.06
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

CID 174906307
CID 174906307
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl benzoate
CID 2345
benzyl 2-aminoacetate
CID 122130027
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxyprop-2-ynoate?
The IUPAC name of benzyl 3-hydroxyprop-2-ynoate (CID 174801498) is benzyl 3-hydroxyprop-2-ynoate.
What is the SMILES notation for benzyl 3-hydroxyprop-2-ynoate?
The canonical SMILES for benzyl 3-hydroxyprop-2-ynoate is O=C(C#CO)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxyprop-2-ynoate?
The InChIKey is HHIPSESQRCNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,8H2.
What are the key properties of benzyl 3-hydroxyprop-2-ynoate?
benzyl 3-hydroxyprop-2-ynoate has a molecular weight of 176.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxyprop-2-ynoate is sourced from PubChem (CID 174801498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).