3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione

C14H20O4 — CID 118734016

IUPAC3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)11(15)9-12(17-2)14(10)18-3/h9H,4-8H2,1-3H3
InChIKeyUKJFNQIKAIUAIA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds7

About 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione

3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 118734016) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID118734016
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)11(15)9-12(17-2)14(10)18-3/h9H,4-8H2,1-3H3
InChIKeyUKJFNQIKAIUAIA-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione (CID 118734016) is 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is CCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is UKJFNQIKAIUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)11(15)9-12(17-2)14(10)18-3/h9H,4-8H2,1-3H3.
What are the key properties of 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione?
3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 252.31 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).