2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 12007646

IUPAC2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C(C)O)C1=O
InChIInChI=1S/C9H10O4/c1-5(10)7-3-6(11)4-8(13-2)9(7)12/h3-5,10H,1-2H3
InChIKeyHCNCWXGKUPKQES-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.02
Rot. Bonds2

About 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 12007646) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID12007646
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C(C)O)C1=O
InChIInChI=1S/C9H10O4/c1-5(10)7-3-6(11)4-8(13-2)9(7)12/h3-5,10H,1-2H3
InChIKeyHCNCWXGKUPKQES-UHFFFAOYSA-N
XLogP-0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 12007646) is 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(C(C)O)C1=O.
What is the InChIKey of 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is HCNCWXGKUPKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(10)7-3-6(11)4-8(13-2)9(7)12/h3-5,10H,1-2H3.
What are the key properties of 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.17 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12007646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).