(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one

C10H14O2 — CID 132987673

IUPAC(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one
SMILESC=C/C(C)=C/C(=O)[C@@H]1OC1(C)C
InChIInChI=1S/C10H14O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,9H,1H2,2-4H3/b7-6+/t9-/m0/s1
InChIKeyWGGQYUXIMMTBNK-UCUJLANTSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds3

About (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one

(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one (PubChem CID 132987673) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one
PubChem CID132987673
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one
SMILESC=C/C(C)=C/C(=O)[C@@H]1OC1(C)C
InChIInChI=1S/C10H14O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,9H,1H2,2-4H3/b7-6+/t9-/m0/s1
InChIKeyWGGQYUXIMMTBNK-UCUJLANTSA-N
XLogP1.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one (CID 132987673) is (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one is C=C/C(C)=C/C(=O)[C@@H]1OC1(C)C.
What is the InChIKey of (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one?
The InChIKey is WGGQYUXIMMTBNK-UCUJLANTSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,9H,1H2,2-4H3/b7-6+/t9-/m0/s1.
What are the key properties of (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one?
(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 132987673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).