4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one

C14H26O3 — CID 134593465

IUPAC4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCCC
InChIInChI=1S/C14H26O3/c1-7-10-16-13(3,4)9-11-17-14(5,6)12(15)8-2/h8H,2,7,9-11H2,1,3-6H3
InChIKeyOYJYIGIDPUEVPA-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.13
Rot. Bonds9

About 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one

4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one (PubChem CID 134593465) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one
PubChem CID134593465
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCCC
InChIInChI=1S/C14H26O3/c1-7-10-16-13(3,4)9-11-17-14(5,6)12(15)8-2/h8H,2,7,9-11H2,1,3-6H3
InChIKeyOYJYIGIDPUEVPA-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one?
The IUPAC name of 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one (CID 134593465) is 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)OCCC.
What is the InChIKey of 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one?
The InChIKey is OYJYIGIDPUEVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-7-10-16-13(3,4)9-11-17-14(5,6)12(15)8-2/h8H,2,7,9-11H2,1,3-6H3.
What are the key properties of 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one?
4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one is sourced from PubChem (CID 134593465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).