(E)-1-methoxy-4,4-dimethylpent-1-en-3-one

C8H14O2 — CID 88963836

IUPAC(E)-1-methoxy-4,4-dimethylpent-1-en-3-one
SMILESCO/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-8(2,3)7(9)5-6-10-4/h5-6H,1-4H3/b6-5+
InChIKeyMGVGTXWTTQFQPQ-AATRIKPKSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds2

About (E)-1-methoxy-4,4-dimethylpent-1-en-3-one

(E)-1-methoxy-4,4-dimethylpent-1-en-3-one (PubChem CID 88963836) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-1-methoxy-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-methoxy-4,4-dimethylpent-1-en-3-one
PubChem CID88963836
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-1-methoxy-4,4-dimethylpent-1-en-3-one
SMILESCO/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-8(2,3)7(9)5-6-10-4/h5-6H,1-4H3/b6-5+
InChIKeyMGVGTXWTTQFQPQ-AATRIKPKSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-methoxy-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-methoxy-4,4-dimethylpent-1-en-3-one (CID 88963836) is (E)-1-methoxy-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-methoxy-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-methoxy-4,4-dimethylpent-1-en-3-one is CO/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-1-methoxy-4,4-dimethylpent-1-en-3-one?
The InChIKey is MGVGTXWTTQFQPQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O2/c1-8(2,3)7(9)5-6-10-4/h5-6H,1-4H3/b6-5+.
What are the key properties of (E)-1-methoxy-4,4-dimethylpent-1-en-3-one?
(E)-1-methoxy-4,4-dimethylpent-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 88963836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).