2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene

C12H22O2 — CID 157278804

IUPAC2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene
SMILESC=C(C)C(=O)C(C)C.C=CCCOC
InChIInChI=1S/C7H12O.C5H10O/c1-5(2)7(8)6(3)4;1-3-4-5-6-2/h6H,1H2,2-4H3;3H,1,4-5H2,2H3
InChIKeyAZKNBFGWASGQRH-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds5

About 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene

2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene (PubChem CID 157278804) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene.

Molecular Properties

Compound Name2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene
PubChem CID157278804
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene
SMILESC=C(C)C(=O)C(C)C.C=CCCOC
InChIInChI=1S/C7H12O.C5H10O/c1-5(2)7(8)6(3)4;1-3-4-5-6-2/h6H,1H2,2-4H3;3H,1,4-5H2,2H3
InChIKeyAZKNBFGWASGQRH-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene?
The IUPAC name of 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene (CID 157278804) is 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene.
What is the SMILES notation for 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene?
The canonical SMILES for 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene is C=C(C)C(=O)C(C)C.C=CCCOC.
What is the InChIKey of 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene?
The InChIKey is AZKNBFGWASGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C5H10O/c1-5(2)7(8)6(3)4;1-3-4-5-6-2/h6H,1H2,2-4H3;3H,1,4-5H2,2H3.
What are the key properties of 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene?
2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene has a molecular weight of 198.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-1-en-3-one;4-methoxybut-1-ene is sourced from PubChem (CID 157278804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).