2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione

C15H22O3 — CID 174842945

IUPAC2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCOC1=C(CC)C(=O)C=C(CC)C1=O
InChIInChI=1S/C15H22O3/c1-4-7-8-9-18-15-12(6-3)13(16)10-11(5-2)14(15)17/h10H,4-9H2,1-3H3
InChIKeyGPCLZUXTIWGDOE-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.35
Rot. Bonds7

About 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione

2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 174842945) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione
PubChem CID174842945
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCOC1=C(CC)C(=O)C=C(CC)C1=O
InChIInChI=1S/C15H22O3/c1-4-7-8-9-18-15-12(6-3)13(16)10-11(5-2)14(15)17/h10H,4-9H2,1-3H3
InChIKeyGPCLZUXTIWGDOE-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione (CID 174842945) is 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione is CCCCCOC1=C(CC)C(=O)C=C(CC)C1=O.
What is the InChIKey of 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GPCLZUXTIWGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-7-8-9-18-15-12(6-3)13(16)10-11(5-2)14(15)17/h10H,4-9H2,1-3H3.
What are the key properties of 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione?
2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-pentoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174842945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).