5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one

C21H32O6 — CID 59769058

IUPAC5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCC(CC)(COCCC(=O)C=C)COCCC(=O)C=C
InChIInChI=1S/C21H32O6/c1-5-18(22)9-12-25-15-21(8-4,16-26-13-10-19(23)6-2)17-27-14-11-20(24)7-3/h5-7H,1-3,8-17H2,4H3
InChIKeyFLGOHDKGACQXJH-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.87
Rot. Bonds19

About 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one

5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one (PubChem CID 59769058) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one.

Molecular Properties

Compound Name5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
PubChem CID59769058
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
SMILESC=CC(=O)CCOCC(CC)(COCCC(=O)C=C)COCCC(=O)C=C
InChIInChI=1S/C21H32O6/c1-5-18(22)9-12-25-15-21(8-4,16-26-13-10-19(23)6-2)17-27-14-11-20(24)7-3/h5-7H,1-3,8-17H2,4H3
InChIKeyFLGOHDKGACQXJH-UHFFFAOYSA-N
XLogP2.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.87
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

5-[2,3-Bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one
CID 18684268
6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
5-[3-(3-Oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
CID 59769057
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
1-Methoxy-2,2-bis(methoxymethyl)butane;3-(prop-2-enoxymethyl)but-3-en-2-one
CID 159063156
5-Butoxy-4,4-dimethylpent-1-en-3-one
CID 176798627

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one?
The IUPAC name of 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one (CID 59769058) is 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one.
What is the SMILES notation for 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one?
The canonical SMILES for 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one is C=CC(=O)CCOCC(CC)(COCCC(=O)C=C)COCCC(=O)C=C.
What is the InChIKey of 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one?
The InChIKey is FLGOHDKGACQXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-5-18(22)9-12-25-15-21(8-4,16-26-13-10-19(23)6-2)17-27-14-11-20(24)7-3/h5-7H,1-3,8-17H2,4H3.
What are the key properties of 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one?
5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one has a molecular weight of 380.48 g/mol, XLogP of 2.87, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one is sourced from PubChem (CID 59769058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).