2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione

C31H50O12 — CID 123869751

IUPAC2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C(=O)CCC=C1C(=O)C=CC1=O
InChIInChI=1S/C31H50O12/c1-26(29(33)5-3-4-28-30(34)6-7-31(28)35)8-10-36-12-14-38-16-18-40-20-22-42-24-25-43-23-21-41-19-17-39-15-13-37-11-9-27(2)32/h4,6-7,26H,3,5,8-25H2,1-2H3
InChIKeyRXEZDXPNLWCFOC-UHFFFAOYSA-N
MW614.73 g/mol
LogP2.11
Rot. Bonds31

About 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione

2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione (PubChem CID 123869751) has the molecular formula C31H50O12 and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
PubChem CID123869751
Molecular FormulaC31H50O12
Molecular Weight614.73 g/mol
Exact Mass614.33
IUPAC Name2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C(=O)CCC=C1C(=O)C=CC1=O
InChIInChI=1S/C31H50O12/c1-26(29(33)5-3-4-28-30(34)6-7-31(28)35)8-10-36-12-14-38-16-18-40-20-22-42-24-25-43-23-21-41-19-17-39-15-13-37-11-9-27(2)32/h4,6-7,26H,3,5,8-25H2,1-2H3
InChIKeyRXEZDXPNLWCFOC-UHFFFAOYSA-N
XLogP2.11
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione (CID 123869751) is 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C(=O)CCC=C1C(=O)C=CC1=O.
What is the InChIKey of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is RXEZDXPNLWCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O12/c1-26(29(33)5-3-4-28-30(34)6-7-31(28)35)8-10-36-12-14-38-16-18-40-20-22-42-24-25-43-23-21-41-19-17-39-15-13-37-11-9-27(2)32/h4,6-7,26H,3,5,8-25H2,1-2H3.
What are the key properties of 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione?
2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 614.73 g/mol, XLogP of 2.11, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123869751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).