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

C12H16O4 — CID 10656752

IUPAC2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(O)C1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3
InChIKeyQEYTVHCFIMCNLT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.15
Rot. Bonds5

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

2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10656752) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10656752
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(O)C1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3
InChIKeyQEYTVHCFIMCNLT-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.15
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-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 10656752) is 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is CCCCC(O)C1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is QEYTVHCFIMCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3.
What are the key properties of 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10656752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).