6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one

C28H42O8 — CID 59994909

IUPAC6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)OCCCC(=O)C=C
InChIInChI=1S/C28H42O8/c1-5-24(29)13-9-17-33-21-28(36-20-12-16-27(32)8-4,22-34-18-10-14-25(30)6-2)23-35-19-11-15-26(31)7-3/h5-8H,1-4,9-23H2
InChIKeyILAOFWVVKZRQHH-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.93
Rot. Bonds27

About 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one

6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one (PubChem CID 59994909) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
PubChem CID59994909
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)OCCCC(=O)C=C
InChIInChI=1S/C28H42O8/c1-5-24(29)13-9-17-33-21-28(36-20-12-16-27(32)8-4,22-34-18-10-14-25(30)6-2)23-35-19-11-15-26(31)7-3/h5-8H,1-4,9-23H2
InChIKeyILAOFWVVKZRQHH-UHFFFAOYSA-N
XLogP3.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-(4-Oxohex-5-enoxy)ethoxy]hex-1-en-3-one
CID 23591517
6-[3-(4-Oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
CID 59769056
6-[2,3-Bis(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
CID 145836958
6-[2-[1-(4-Oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 148152139
6-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]hex-1-en-3-one
CID 156464947

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The IUPAC name of 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one (CID 59994909) is 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The canonical SMILES for 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one is C=CC(=O)CCCOCC(COCCCC(=O)C=C)(COCCCC(=O)C=C)OCCCC(=O)C=C.
What is the InChIKey of 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
The InChIKey is ILAOFWVVKZRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-5-24(29)13-9-17-33-21-28(36-20-12-16-27(32)8-4,22-34-18-10-14-25(30)6-2)23-35-19-11-15-26(31)7-3/h5-8H,1-4,9-23H2.
What are the key properties of 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one?
6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one has a molecular weight of 506.64 g/mol, XLogP of 3.93, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-bis(4-oxohex-5-enoxy)-2-(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one is sourced from PubChem (CID 59994909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).