4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one

C15H28O3 — CID 134568501

IUPAC4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCCCC
InChIInChI=1S/C15H28O3/c1-7-9-11-17-14(3,4)10-12-18-15(5,6)13(16)8-2/h8H,2,7,9-12H2,1,3-6H3
InChIKeyPTZPCRJQQVMRBE-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.52
Rot. Bonds10

About 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one

4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one (PubChem CID 134568501) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
PubChem CID134568501
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OCCCC
InChIInChI=1S/C15H28O3/c1-7-9-11-17-14(3,4)10-12-18-15(5,6)13(16)8-2/h8H,2,7,9-12H2,1,3-6H3
InChIKeyPTZPCRJQQVMRBE-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one (CID 134568501) is 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)OCCCC.
What is the InChIKey of 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
The InChIKey is PTZPCRJQQVMRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-9-11-17-14(3,4)10-12-18-15(5,6)13(16)8-2/h8H,2,7,9-12H2,1,3-6H3.
What are the key properties of 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one?
4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one has a molecular weight of 256.39 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one is sourced from PubChem (CID 134568501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).