4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one

C16H28O3 — CID 123471375

IUPAC4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(CC)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H28O3/c1-9-13(4)19-15(5,6)10-11-18-16(7,8)14(17)12(2)3/h2,4,9-11H2,1,3,5-8H3
InChIKeyQCJHKJDLCUIDMZ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds9

About 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one

4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one (PubChem CID 123471375) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
PubChem CID123471375
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
SMILESC=C(CC)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C16H28O3/c1-9-13(4)19-15(5,6)10-11-18-16(7,8)14(17)12(2)3/h2,4,9-11H2,1,3,5-8H3
InChIKeyQCJHKJDLCUIDMZ-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one (CID 123471375) is 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one is C=C(CC)OC(C)(C)CCOC(C)(C)C(=O)C(=C)C.
What is the InChIKey of 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
The InChIKey is QCJHKJDLCUIDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-9-13(4)19-15(5,6)10-11-18-16(7,8)14(17)12(2)3/h2,4,9-11H2,1,3,5-8H3.
What are the key properties of 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one?
4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one has a molecular weight of 268.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 123471375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).