1-(3-methylbut-3-enoxy)propan-2-one

C8H14O2 — CID 114470346

IUPAC1-(3-methylbut-3-enoxy)propan-2-one
SMILESC=C(C)CCOCC(C)=O
InChIInChI=1S/C8H14O2/c1-7(2)4-5-10-6-8(3)9/h1,4-6H2,2-3H3
InChIKeyBQVRNPBXWLRGRY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About 1-(3-methylbut-3-enoxy)propan-2-one

1-(3-methylbut-3-enoxy)propan-2-one (PubChem CID 114470346) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(3-methylbut-3-enoxy)propan-2-one.

Molecular Properties

Compound Name1-(3-methylbut-3-enoxy)propan-2-one
PubChem CID114470346
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-(3-methylbut-3-enoxy)propan-2-one
SMILESC=C(C)CCOCC(C)=O
InChIInChI=1S/C8H14O2/c1-7(2)4-5-10-6-8(3)9/h1,4-6H2,2-3H3
InChIKeyBQVRNPBXWLRGRY-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enoxy)propan-2-one?
The IUPAC name of 1-(3-methylbut-3-enoxy)propan-2-one (CID 114470346) is 1-(3-methylbut-3-enoxy)propan-2-one.
What is the SMILES notation for 1-(3-methylbut-3-enoxy)propan-2-one?
The canonical SMILES for 1-(3-methylbut-3-enoxy)propan-2-one is C=C(C)CCOCC(C)=O.
What is the InChIKey of 1-(3-methylbut-3-enoxy)propan-2-one?
The InChIKey is BQVRNPBXWLRGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2)4-5-10-6-8(3)9/h1,4-6H2,2-3H3.
What are the key properties of 1-(3-methylbut-3-enoxy)propan-2-one?
1-(3-methylbut-3-enoxy)propan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enoxy)propan-2-one is sourced from PubChem (CID 114470346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).