[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate

C9H14O4 — CID 25053676

IUPAC[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate
SMILESC#C[C@@H](CCOC(C)=O)C(O)CO
InChIInChI=1S/C9H14O4/c1-3-8(9(12)6-10)4-5-13-7(2)11/h1,8-10,12H,4-6H2,2H3/t8-,9?/m0/s1
InChIKeyWPRADVHAJHXNLR-IENPIDJESA-N
MW186.21 g/mol
LogP-0.46
Rot. Bonds5

About [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate

[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate (PubChem CID 25053676) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate.

Molecular Properties

Compound Name[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate
PubChem CID25053676
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate
SMILESC#C[C@@H](CCOC(C)=O)C(O)CO
InChIInChI=1S/C9H14O4/c1-3-8(9(12)6-10)4-5-13-7(2)11/h1,8-10,12H,4-6H2,2H3/t8-,9?/m0/s1
InChIKeyWPRADVHAJHXNLR-IENPIDJESA-N
XLogP-0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate?
The IUPAC name of [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate (CID 25053676) is [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate.
What is the SMILES notation for [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate?
The canonical SMILES for [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate is C#C[C@@H](CCOC(C)=O)C(O)CO.
What is the InChIKey of [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate?
The InChIKey is WPRADVHAJHXNLR-IENPIDJESA-N. The full InChI is InChI=1S/C9H14O4/c1-3-8(9(12)6-10)4-5-13-7(2)11/h1,8-10,12H,4-6H2,2H3/t8-,9?/m0/s1.
What are the key properties of [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate?
[(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate has a molecular weight of 186.21 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,2-dihydroxyethyl)pent-4-ynyl] acetate is sourced from PubChem (CID 25053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).