4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one

C8H12O5 — CID 142856652

IUPAC4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(O)C(=O)CC1C(O)CO
InChIInChI=1S/C8H12O5/c1-13-8-4(6(11)3-9)2-5(10)7(8)12/h4,6,9,11-12H,2-3H2,1H3
InChIKeyGZMFFEPGJHGNDF-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.66
Rot. Bonds3

About 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one

4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one (PubChem CID 142856652) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one
PubChem CID142856652
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(O)C(=O)CC1C(O)CO
InChIInChI=1S/C8H12O5/c1-13-8-4(6(11)3-9)2-5(10)7(8)12/h4,6,9,11-12H,2-3H2,1H3
InChIKeyGZMFFEPGJHGNDF-UHFFFAOYSA-N
XLogP-0.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one?
The IUPAC name of 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one (CID 142856652) is 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one is COC1=C(O)C(=O)CC1C(O)CO.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one?
The InChIKey is GZMFFEPGJHGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-13-8-4(6(11)3-9)2-5(10)7(8)12/h4,6,9,11-12H,2-3H2,1H3.
What are the key properties of 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one?
4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one has a molecular weight of 188.18 g/mol, XLogP of -0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-2-hydroxy-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 142856652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).