2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione

C19H28O7 — CID 158401350

IUPAC2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCOCCOCCOCCCC(=O)CCC1C(=O)C=CC1=O
InChIInChI=1S/C19H28O7/c1-15(20)8-10-25-12-14-26-13-11-24-9-2-3-16(21)4-5-17-18(22)6-7-19(17)23/h6-7,17H,2-5,8-14H2,1H3
InChIKeyWBZCRVXPGLYGBR-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.47
Rot. Bonds16

About 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione

2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione (PubChem CID 158401350) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
PubChem CID158401350
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
SMILESCC(=O)CCOCCOCCOCCCC(=O)CCC1C(=O)C=CC1=O
InChIInChI=1S/C19H28O7/c1-15(20)8-10-25-12-14-26-13-11-24-9-2-3-16(21)4-5-17-18(22)6-7-19(17)23/h6-7,17H,2-5,8-14H2,1H3
InChIKeyWBZCRVXPGLYGBR-UHFFFAOYSA-N
XLogP1.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione (CID 158401350) is 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione is CC(=O)CCOCCOCCOCCCC(=O)CCC1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?
The InChIKey is WBZCRVXPGLYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-15(20)8-10-25-12-14-26-13-11-24-9-2-3-16(21)4-5-17-18(22)6-7-19(17)23/h6-7,17H,2-5,8-14H2,1H3.
What are the key properties of 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?
2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione has a molecular weight of 368.43 g/mol, XLogP of 1.47, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 158401350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).