3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one

C10H16O2 — CID 20501678

IUPAC3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one
SMILESC=CCC(C)(/C=C/OC)C(C)=O
InChIInChI=1S/C10H16O2/c1-5-6-10(3,9(2)11)7-8-12-4/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyKAZONHZNSNOPFU-BQYQJAHWSA-N
MW168.24 g/mol
LogP2.32
Rot. Bonds5

About 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one

3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one (PubChem CID 20501678) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one
PubChem CID20501678
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one
SMILESC=CCC(C)(/C=C/OC)C(C)=O
InChIInChI=1S/C10H16O2/c1-5-6-10(3,9(2)11)7-8-12-4/h5,7-8H,1,6H2,2-4H3/b8-7+
InChIKeyKAZONHZNSNOPFU-BQYQJAHWSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one?
The IUPAC name of 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one (CID 20501678) is 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one.
What is the SMILES notation for 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one?
The canonical SMILES for 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one is C=CCC(C)(/C=C/OC)C(C)=O.
What is the InChIKey of 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one?
The InChIKey is KAZONHZNSNOPFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-6-10(3,9(2)11)7-8-12-4/h5,7-8H,1,6H2,2-4H3/b8-7+.
What are the key properties of 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one?
3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methoxyethenyl]-3-methylhex-5-en-2-one is sourced from PubChem (CID 20501678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).