2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione

C15H24O3 — CID 174842943

IUPAC2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione
SMILESCCCCCOC1(CC)CC(=O)C(CC)=CC1=O
InChIInChI=1S/C15H24O3/c1-4-7-8-9-18-15(6-3)11-13(16)12(5-2)10-14(15)17/h10H,4-9,11H2,1-3H3
InChIKeyTVUKHVMPKGHWHX-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.22
Rot. Bonds7

About 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione

2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione (PubChem CID 174842943) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione
PubChem CID174842943
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione
SMILESCCCCCOC1(CC)CC(=O)C(CC)=CC1=O
InChIInChI=1S/C15H24O3/c1-4-7-8-9-18-15(6-3)11-13(16)12(5-2)10-14(15)17/h10H,4-9,11H2,1-3H3
InChIKeyTVUKHVMPKGHWHX-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione?
The IUPAC name of 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione (CID 174842943) is 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione is CCCCCOC1(CC)CC(=O)C(CC)=CC1=O.
What is the InChIKey of 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione?
The InChIKey is TVUKHVMPKGHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-7-8-9-18-15(6-3)11-13(16)12(5-2)10-14(15)17/h10H,4-9,11H2,1-3H3.
What are the key properties of 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione?
2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione has a molecular weight of 252.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-5-pentoxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 174842943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).