5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one

C21H32O6 — CID 59972182

IUPAC5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(COCCC(=O)C(=C)C)OCCC(=O)C(=C)C
InChIInChI=1S/C21H32O6/c1-15(2)19(22)7-10-25-13-18(27-12-9-21(24)17(5)6)14-26-11-8-20(23)16(3)4/h18H,1,3,5,7-14H2,2,4,6H3
InChIKeySWWRWUKRDPRUQJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.01
Rot. Bonds17

About 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one

5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one (PubChem CID 59972182) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one
PubChem CID59972182
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(COCCC(=O)C(=C)C)OCCC(=O)C(=C)C
InChIInChI=1S/C21H32O6/c1-15(2)19(22)7-10-25-13-18(27-12-9-21(24)17(5)6)14-26-11-8-20(23)16(3)4/h18H,1,3,5,7-14H2,2,4,6H3
InChIKeySWWRWUKRDPRUQJ-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.01
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-[2,3-Bis[2-(4-methyl-3-oxopent-4-enoxy)ethoxy]propoxy]ethoxy]-2-methylpent-1-en-3-one
CID 21349203
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
2-Methyl-5-[2-[2-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 90191283
2-Methyl-5-(3-oxobutoxy)pent-1-en-3-one
CID 90191285
5-(2-Ethyloxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482934
2-Methyl-5-(oxetan-3-yloxy)pent-1-en-3-one
CID 118482973
2-Methyl-5-(4-methyl-3-oxopent-4-enoxy)pent-1-en-3-one
CID 139654024
5-(2-Methoxyethoxy)-2-methylpent-1-en-3-one
CID 102927258
2-Methyl-5-propoxypent-1-en-3-one
CID 105113043
5-Butoxy-2-methylpent-1-en-3-one
CID 158875408

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one (CID 59972182) is 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOCC(COCCC(=O)C(=C)C)OCCC(=O)C(=C)C.
What is the InChIKey of 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one?
The InChIKey is SWWRWUKRDPRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-15(2)19(22)7-10-25-13-18(27-12-9-21(24)17(5)6)14-26-11-8-20(23)16(3)4/h18H,1,3,5,7-14H2,2,4,6H3.
What are the key properties of 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one?
5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one has a molecular weight of 380.48 g/mol, XLogP of 3.01, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-bis(4-methyl-3-oxopent-4-enoxy)propoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 59972182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).