6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one

C25H40O7 — CID 59994908

IUPAC6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C25H40O7/c1-5-22(26)12-9-15-29-18-25(8-4,19-30-16-10-13-23(27)6-2)20-32-21-31-17-11-14-24(28)7-3/h5-7H,1-3,8-21H2,4H3
InChIKeyUSIYZCBRXOSDAS-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.01
Rot. Bonds24

About 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one

6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one (PubChem CID 59994908) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
PubChem CID59994908
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C25H40O7/c1-5-22(26)12-9-15-29-18-25(8-4,19-30-16-10-13-23(27)6-2)20-32-21-31-17-11-14-24(28)7-3/h5-7H,1-3,8-21H2,4H3
InChIKeyUSIYZCBRXOSDAS-UHFFFAOYSA-N
XLogP4.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[5-Ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one
CID 19008516
[5-Ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
CID 23534044
6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
6-[2-[2-[2-(4-Oxohex-5-enoxy)ethoxy]propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 157489834

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The IUPAC name of 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one (CID 59994908) is 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The canonical SMILES for 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one is C=CC(=O)CCCOCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C.
What is the InChIKey of 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The InChIKey is USIYZCBRXOSDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-5-22(26)12-9-15-29-18-25(8-4,19-30-16-10-13-23(27)6-2)20-32-21-31-17-11-14-24(28)7-3/h5-7H,1-3,8-21H2,4H3.
What are the key properties of 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one has a molecular weight of 452.59 g/mol, XLogP of 4.01, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one is sourced from PubChem (CID 59994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).