2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol

C9H16O4 — CID 53462571

IUPAC2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol
SMILESOCCC1C(CO)=C(CO)CC1O
InChIInChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2
InChIKeyUALKMMWWGMFYEX-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.97
Rot. Bonds4

About 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol

2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol (PubChem CID 53462571) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol
PubChem CID53462571
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol
SMILESOCCC1C(CO)=C(CO)CC1O
InChIInChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2
InChIKeyUALKMMWWGMFYEX-UHFFFAOYSA-N
XLogP-0.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol?
The IUPAC name of 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol (CID 53462571) is 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol.
What is the SMILES notation for 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol?
The canonical SMILES for 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol is OCCC1C(CO)=C(CO)CC1O.
What is the InChIKey of 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol?
The InChIKey is UALKMMWWGMFYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2.
What are the key properties of 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol?
2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol has a molecular weight of 188.22 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol is sourced from PubChem (CID 53462571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).