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

C24H38O6 — CID 59769055

IUPAC6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C24H38O6/c1-5-21(25)12-9-15-28-18-24(8-4,19-29-16-10-13-22(26)6-2)20-30-17-11-14-23(27)7-3/h5-7H,1-3,8-20H2,4H3
InChIKeyIXXSJYMBYWRMKA-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.04
Rot. Bonds22

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

6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one (PubChem CID 59769055) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one.

Molecular Properties

Compound Name6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
PubChem CID59769055
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
SMILESC=CC(=O)CCCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C
InChIInChI=1S/C24H38O6/c1-5-21(25)12-9-15-28-18-24(8-4,19-29-16-10-13-22(26)6-2)20-30-17-11-14-23(27)7-3/h5-7H,1-3,8-20H2,4H3
InChIKeyIXXSJYMBYWRMKA-UHFFFAOYSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Methoxypropoxy)hex-1-en-3-one
CID 58846844
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
6-[3-(4-Oxohex-5-enoxy)-2,2-bis(4-oxohex-5-enoxymethyl)propoxy]hex-1-en-3-one
CID 59769056
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058
6-[2-(4-Oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59994908
2,2-Bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
CID 91381358
5,5-Dimethyl-6-(2,4,4-trimethylpentan-2-yloxy)hex-1-en-3-one
CID 154937715
But-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;4-methylpent-1-en-3-one
CID 157124185
But-3-en-2-one;1-methoxy-2,2-bis(methoxymethyl)butane;pent-1-en-3-one
CID 157868417
Ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
CID 160580495
6-Methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
CID 157191803
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The IUPAC name of 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one (CID 59769055) is 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one.
What is the SMILES notation for 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The canonical SMILES for 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one is C=CC(=O)CCCOCC(CC)(COCCCC(=O)C=C)COCCCC(=O)C=C.
What is the InChIKey of 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
The InChIKey is IXXSJYMBYWRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-21(25)12-9-15-28-18-24(8-4,19-29-16-10-13-22(26)6-2)20-30-17-11-14-23(27)7-3/h5-7H,1-3,8-20H2,4H3.
What are the key properties of 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one?
6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one has a molecular weight of 422.56 g/mol, XLogP of 4.04, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one is sourced from PubChem (CID 59769055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).