1-butan-2-yloxybut-3-en-2-one;propane

C11H22O2 — CID 91217858

IUPAC1-butan-2-yloxybut-3-en-2-one;propane
SMILESC=CC(=O)COC(C)CC.CCC
InChIInChI=1S/C8H14O2.C3H8/c1-4-7(3)10-6-8(9)5-2;1-3-2/h5,7H,2,4,6H2,1,3H3;3H2,1-2H3
InChIKeyZQMNKGKDSHUVEA-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.97
Rot. Bonds5

About 1-butan-2-yloxybut-3-en-2-one;propane

1-butan-2-yloxybut-3-en-2-one;propane (PubChem CID 91217858) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 1-butan-2-yloxybut-3-en-2-one;propane.

Molecular Properties

Compound Name1-butan-2-yloxybut-3-en-2-one;propane
PubChem CID91217858
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name1-butan-2-yloxybut-3-en-2-one;propane
SMILESC=CC(=O)COC(C)CC.CCC
InChIInChI=1S/C8H14O2.C3H8/c1-4-7(3)10-6-8(9)5-2;1-3-2/h5,7H,2,4,6H2,1,3H3;3H2,1-2H3
InChIKeyZQMNKGKDSHUVEA-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetoxymethyl Vinyl Ketone
CID 3574547
1-Methoxy-3-buten-2-one
CID 5314562
Ethoxybutenone
CID 10931402
Ethoxy methylideneacetylacetone
CID 53423746
1-(1-Fluoroethoxy)but-3-en-2-one
CID 57676253
1-Butan-2-yloxybut-3-en-2-one;fluoromethane;1,1,1-trifluorobutane
CID 91236008
1-Butoxybut-3-en-2-one
CID 15942424
1-(2,2-Dimethylpropoxy)but-3-en-2-one
CID 20617606
1-Butan-2-yloxybut-3-en-2-one
CID 21020566
4-Methoxypent-1-en-3-one
CID 21881880
4-Ethoxypent-1-en-3-one
CID 22267021
1-[2-(2-Oxobut-3-enoxy)ethoxy]but-3-en-2-one
CID 23591514

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxybut-3-en-2-one;propane?
The IUPAC name of 1-butan-2-yloxybut-3-en-2-one;propane (CID 91217858) is 1-butan-2-yloxybut-3-en-2-one;propane.
What is the SMILES notation for 1-butan-2-yloxybut-3-en-2-one;propane?
The canonical SMILES for 1-butan-2-yloxybut-3-en-2-one;propane is C=CC(=O)COC(C)CC.CCC.
What is the InChIKey of 1-butan-2-yloxybut-3-en-2-one;propane?
The InChIKey is ZQMNKGKDSHUVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C3H8/c1-4-7(3)10-6-8(9)5-2;1-3-2/h5,7H,2,4,6H2,1,3H3;3H2,1-2H3.
What are the key properties of 1-butan-2-yloxybut-3-en-2-one;propane?
1-butan-2-yloxybut-3-en-2-one;propane has a molecular weight of 186.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxybut-3-en-2-one;propane is sourced from PubChem (CID 91217858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).