3-methyl-1-propan-2-yloxybut-3-en-2-one

C8H14O2 — CID 105113077

IUPAC3-methyl-1-propan-2-yloxybut-3-en-2-one
SMILESC=C(C)C(=O)COC(C)C
InChIInChI=1S/C8H14O2/c1-6(2)8(9)5-10-7(3)4/h7H,1,5H2,2-4H3
InChIKeyJOQGIMREJZXQPO-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds4

About 3-methyl-1-propan-2-yloxybut-3-en-2-one

3-methyl-1-propan-2-yloxybut-3-en-2-one (PubChem CID 105113077) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yloxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-propan-2-yloxybut-3-en-2-one
PubChem CID105113077
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-methyl-1-propan-2-yloxybut-3-en-2-one
SMILESC=C(C)C(=O)COC(C)C
InChIInChI=1S/C8H14O2/c1-6(2)8(9)5-10-7(3)4/h7H,1,5H2,2-4H3
InChIKeyJOQGIMREJZXQPO-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yloxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-propan-2-yloxybut-3-en-2-one (CID 105113077) is 3-methyl-1-propan-2-yloxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-propan-2-yloxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-propan-2-yloxybut-3-en-2-one is C=C(C)C(=O)COC(C)C.
What is the InChIKey of 3-methyl-1-propan-2-yloxybut-3-en-2-one?
The InChIKey is JOQGIMREJZXQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)8(9)5-10-7(3)4/h7H,1,5H2,2-4H3.
What are the key properties of 3-methyl-1-propan-2-yloxybut-3-en-2-one?
3-methyl-1-propan-2-yloxybut-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yloxybut-3-en-2-one is sourced from PubChem (CID 105113077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).