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

C31H56O3 — CID 174842946

IUPAC2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(CCCCCCCCCC)(OCCCCC)CC1=O
InChIInChI=1S/C31H56O3/c1-4-7-10-12-14-16-18-20-23-28-26-30(33)31(27-29(28)32,34-25-22-9-6-3)24-21-19-17-15-13-11-8-5-2/h26H,4-25,27H2,1-3H3
InChIKeySKZMYXRQVXKWJJ-UHFFFAOYSA-N
MW476.79 g/mol
LogP9.46
Rot. Bonds23

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

2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione (PubChem CID 174842946) has the molecular formula C31H56O3 and a molecular weight of 476.79 g/mol. Its IUPAC name is 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione
PubChem CID174842946
Molecular FormulaC31H56O3
Molecular Weight476.79 g/mol
Exact Mass476.42
IUPAC Name2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(CCCCCCCCCC)(OCCCCC)CC1=O
InChIInChI=1S/C31H56O3/c1-4-7-10-12-14-16-18-20-23-28-26-30(33)31(27-29(28)32,34-25-22-9-6-3)24-21-19-17-15-13-11-8-5-2/h26H,4-25,27H2,1-3H3
InChIKeySKZMYXRQVXKWJJ-UHFFFAOYSA-N
XLogP9.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 59.46
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-didecyl-5-pentoxycyclohex-2-ene-1,4-dione?
The IUPAC name of 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione (CID 174842946) is 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione is CCCCCCCCCCC1=CC(=O)C(CCCCCCCCCC)(OCCCCC)CC1=O.
What is the InChIKey of 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione?
The InChIKey is SKZMYXRQVXKWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O3/c1-4-7-10-12-14-16-18-20-23-28-26-30(33)31(27-29(28)32,34-25-22-9-6-3)24-21-19-17-15-13-11-8-5-2/h26H,4-25,27H2,1-3H3.
What are the key properties of 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione?
2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione has a molecular weight of 476.79 g/mol, XLogP of 9.46, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-didecyl-5-pentoxycyclohex-2-ene-1,4-dione is sourced from PubChem (CID 174842946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).