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

C21H32O6 — CID 18684268

IUPAC5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)COCC(COCC(C)C(=O)C=C)OCC(C)C(=O)C=C
InChIInChI=1S/C21H32O6/c1-7-19(22)15(4)10-25-13-18(27-12-17(6)21(24)9-3)14-26-11-16(5)20(23)8-2/h7-9,15-18H,1-3,10-14H2,4-6H3
InChIKeyXZFXDUAIHDNXEB-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.58
Rot. Bonds17

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

5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one (PubChem CID 18684268) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one
PubChem CID18684268
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)COCC(COCC(C)C(=O)C=C)OCC(C)C(=O)C=C
InChIInChI=1S/C21H32O6/c1-7-19(22)15(4)10-25-13-18(27-12-17(6)21(24)9-3)14-26-11-16(5)20(23)8-2/h7-9,15-18H,1-3,10-14H2,4-6H3
InChIKeyXZFXDUAIHDNXEB-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2,3-Bis(3-oxopent-4-enoxy)propoxy]pent-1-en-3-one
CID 20793325
5-[2-[2-(3-Oxopent-4-enoxy)propoxy]propoxy]pent-1-en-3-one
CID 23458972
1-[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 58769626
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one?
The IUPAC name of 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one (CID 18684268) is 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one.
What is the SMILES notation for 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one?
The canonical SMILES for 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one is C=CC(=O)C(C)COCC(COCC(C)C(=O)C=C)OCC(C)C(=O)C=C.
What is the InChIKey of 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one?
The InChIKey is XZFXDUAIHDNXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-19(22)15(4)10-25-13-18(27-12-17(6)21(24)9-3)14-26-11-16(5)20(23)8-2/h7-9,15-18H,1-3,10-14H2,4-6H3.
What are the key properties of 5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one?
5-[2,3-bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one has a molecular weight of 380.48 g/mol, XLogP of 2.58, 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(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one is sourced from PubChem (CID 18684268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).