4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one

C14H22O4 — CID 89128248

IUPAC4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-7-11(15)13(3,4)17-9-10-18-14(5,6)12(16)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyDNJUPABTMTWEQI-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.09
Rot. Bonds9

About 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one

4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one (PubChem CID 89128248) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one
PubChem CID89128248
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-7-11(15)13(3,4)17-9-10-18-14(5,6)12(16)8-2/h7-8H,1-2,9-10H2,3-6H3
InChIKeyDNJUPABTMTWEQI-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one (CID 89128248) is 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCCOC(C)(C)C(=O)C=C.
What is the InChIKey of 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one?
The InChIKey is DNJUPABTMTWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-11(15)13(3,4)17-9-10-18-14(5,6)12(16)8-2/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one?
4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one has a molecular weight of 254.33 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one is sourced from PubChem (CID 89128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).